WO2021093888A1 - 生成量子线路的方法和相关设备 - Google Patents

生成量子线路的方法和相关设备 Download PDF

Info

Publication number
WO2021093888A1
WO2021093888A1 PCT/CN2020/129127 CN2020129127W WO2021093888A1 WO 2021093888 A1 WO2021093888 A1 WO 2021093888A1 CN 2020129127 W CN2020129127 W CN 2020129127W WO 2021093888 A1 WO2021093888 A1 WO 2021093888A1
Authority
WO
WIPO (PCT)
Prior art keywords
excitation
configurations
energy
excitation configurations
reference state
Prior art date
Application number
PCT/CN2020/129127
Other languages
English (en)
French (fr)
Inventor
吕定顺
曹常粟
徐旭升
翁文康
Original Assignee
华为技术有限公司
Priority date (The priority date is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the date listed.)
Filing date
Publication date
Application filed by 华为技术有限公司 filed Critical 华为技术有限公司
Publication of WO2021093888A1 publication Critical patent/WO2021093888A1/zh
Priority to US17/744,984 priority Critical patent/US20220269967A1/en

Links

Images

Classifications

    • G—PHYSICS
    • G06—COMPUTING; CALCULATING OR COUNTING
    • G06N—COMPUTING ARRANGEMENTS BASED ON SPECIFIC COMPUTATIONAL MODELS
    • G06N10/00—Quantum computing, i.e. information processing based on quantum-mechanical phenomena
    • G06N10/20—Models of quantum computing, e.g. quantum circuits or universal quantum computers
    • G—PHYSICS
    • G06—COMPUTING; CALCULATING OR COUNTING
    • G06N—COMPUTING ARRANGEMENTS BASED ON SPECIFIC COMPUTATIONAL MODELS
    • G06N10/00—Quantum computing, i.e. information processing based on quantum-mechanical phenomena
    • H—ELECTRICITY
    • H03—ELECTRONIC CIRCUITRY
    • H03K—PULSE TECHNIQUE
    • H03K19/00—Logic circuits, i.e. having at least two inputs acting on one output; Inverting circuits
    • H03K19/02—Logic circuits, i.e. having at least two inputs acting on one output; Inverting circuits using specified components
    • G—PHYSICS
    • G02—OPTICS
    • G02F—OPTICAL DEVICES OR ARRANGEMENTS FOR THE CONTROL OF LIGHT BY MODIFICATION OF THE OPTICAL PROPERTIES OF THE MEDIA OF THE ELEMENTS INVOLVED THEREIN; NON-LINEAR OPTICS; FREQUENCY-CHANGING OF LIGHT; OPTICAL LOGIC ELEMENTS; OPTICAL ANALOGUE/DIGITAL CONVERTERS
    • G02F3/00—Optical logic elements; Optical bistable devices
    • G—PHYSICS
    • G06—COMPUTING; CALCULATING OR COUNTING
    • G06F—ELECTRIC DIGITAL DATA PROCESSING
    • G06F1/00—Details not covered by groups G06F3/00 - G06F13/00 and G06F21/00
    • G—PHYSICS
    • G06—COMPUTING; CALCULATING OR COUNTING
    • G06N—COMPUTING ARRANGEMENTS BASED ON SPECIFIC COMPUTATIONAL MODELS
    • G06N10/00—Quantum computing, i.e. information processing based on quantum-mechanical phenomena
    • G06N10/60—Quantum algorithms, e.g. based on quantum optimisation, quantum Fourier or Hadamard transforms

Definitions

  • This application relates to the field of quantum computers, and more specifically, to methods and related equipment for generating quantum circuits.
  • Quantum computer is a new type of computer based on quantum mechanical properties such as quantum superposition and quantum entanglement. Quantum computers can compress the computing tasks that are now required by classical computers for thousands of years and complete them in a few hours to a few minutes. At the application level, quantum computers can be used in fields such as new material research and development, drug design, encryption systems, and complex optimization scheduling. At present, the world's top technology companies, as well as China, the United States, the European Union, the United Kingdom and other countries have vigorously invested in quantum computer research.
  • Quantum chemistry is a discipline that studies chemical problems based on the principles of quantum mechanics.
  • Quantum chemistry is a discipline that obtains the wave function describing the distribution of electrons in a molecule by solving the Schrodinger equation, and then studies the chemical properties of the molecule based on the wave function.
  • Quantum chemical simulation can be based on a quantum computer or a quantum computer simulator running on a classical computer to simulate the process of solving the molecular ground state.
  • Quantum chemical simulation may be the first application scenario to demonstrate the computing power of quantum computers.
  • VQE Variational Quantum Eigensolver
  • the quantum computer realizes the preparation and measurement of the probe state (ansatz) according to the quantum circuit.
  • the classical computer sums up the energy values corresponding to the trial state measurements, updates the parameters using the optimization algorithm, and feeds the updated parameters back to the quantum computer, and so on until the energy converges.
  • the depth of the quantum circuit is proportional to the number of excitation configurations. The more excitation configurations, the greater the depth of the quantum circuit, the more quantum gates needed, and the greater the consumption of resources.
  • the present application provides a method and related equipment for generating a quantum circuit, which can reduce the depth of the generated quantum circuit, reduce the number of quantum gates and the number of layers, improve calculation efficiency, and reduce resource consumption.
  • an embodiment of the present application provides a method for generating a quantum circuit, including: determining a reference state of a target molecule and N excitation configurations corresponding to the reference state, where N is a positive integer greater than or equal to 1; The properties of the reference state and the properties of the N excitation configurations determine M excitation configurations from the N excitation configurations, where M is a positive integer greater than or equal to 1 and less than or equal to N; according to the M excitation configurations Configuration to generate the first quantum circuit.
  • the above technical solution can reduce the number of excitation configurations used to generate the first quantum circuit, thereby reducing the depth of the quantum circuit, reducing the number of quantum gates and the number of layers, improving calculation efficiency, and reducing resource consumption.
  • M excitation configurations are determined from the N excitation configurations, including : Determine the irreducible representation of the reference state and the irreducible representation of each of the N excitation configurations; according to the irreducible representation of the reference state and each of the N excitation configurations
  • the irreducible representation of, the M excitation configurations are determined from the N excitation configurations, wherein the irreducible representation of each excitation configuration in the M excitation configurations is the same as the irreducible representation of the reference state.
  • the determination of the irreducible representation of the reference state and the irreducible representation of each of the N excitation configurations includes: according to the group Table and the molecular orbital information of the reference state of the target molecule to determine the irreducible representation of the reference state; according to the group table and the molecular orbital information of each of the N excitation configurations, determine the N excitations The irreducible representation of each excitation configuration in the configuration. Using the group table to determine the irreducible representation of the excitation configuration and the reference state is time-consuming and simple to implement.
  • the generating the first quantum circuit according to the M excitation configurations includes: determining the energy of the reference state and each of the M excitation configurations The energy of the reference state corrected by each excitation configuration; the difference between the energy of each excitation configuration corrected for the reference state and the energy of the reference state in each of the M excitation configurations is obtained to obtain the difference between the energy of the reference state and the reference state.
  • the absolute value of the energy difference corresponding to each excitation configuration in the T excitation configurations is greater than or equal to the first preset energy value, and the sequenced M excitations
  • the absolute value of the energy difference corresponding to the T+1th excitation configuration to the Mth excitation configuration in the configuration is less than the first preset energy value, and T is a positive integer greater than or equal to 1 and less than M; T excitation configurations generate the first quantum circuit.
  • the M excitation configurations are determined from the N excitation configurations according to the attributes of the reference state and the attributes of the N excitation configurations, Including: determining the energy of the reference state and the energy of each of the N excitation configurations corrected for the reference state; respectively obtaining the corrected energy of each excitation configuration of the N excitation configurations for the reference state The difference between the energy of and the energy of the reference state to obtain N energy differences corresponding to the N excitation configurations; according to the N energy differences and the first preset energy value, determine from the N excitation configurations The M excitation configurations, wherein the absolute value of the energy difference corresponding to each of the M excitation configurations is greater than or equal to the first preset energy value.
  • the determining the M excitation configurations from the N excitation configurations according to the N energy differences and the first preset energy value includes: The N excitation configurations are sorted according to the absolute value of the N energy differences in descending order to obtain the sorted N excitation configurations; according to the absolute value of the N energy differences and the first preset Energy value, the M excitation configurations are determined from the N excitation configurations after the sequence, where the M excitation configurations are the first excitation configuration to among the N excitation configurations after the sequence For the M-th excitation configuration, the absolute value of the energy difference corresponding to the M+1-th excitation configuration to the N-th excitation configuration in the N excitation configurations after sorting is smaller than the first preset energy value.
  • the method further includes: calculating the first molecular ground state energy value according to the first quantum circuit; determining the first molecular ground state energy value and the reference molecular ground state energy value The difference in energy value is greater than the second preset energy value; according to the M excitation configurations and the sequenced N excitation configurations from the M+1th excitation configuration to the M+Kth excitation configuration, generate The second quantum circuit, wherein K is a positive integer greater than or equal to 1, and the sum of M and K is less than or equal to N.
  • the determined quantum circuit can make the chemical accuracy of the UCCSD-VQE calculation result meet the preset requirement.
  • an embodiment of the present application provides a computer device, and the computer device includes a module for implementing the first aspect or any one of the possible implementation manners of the first aspect.
  • an embodiment of the present application provides a computer device, and the computer device includes a unit for implementing the method of the first aspect or any possible implementation manner of the first aspect.
  • the computer device may be a computer device or a component (for example, a chip, a circuit, etc.) used in a computer device.
  • an embodiment of the present application provides a computer device, including a transceiver and a processor.
  • the computer device further includes a memory.
  • the processor is used to control the transceiver to send and receive signals
  • the memory is used to store a computer program
  • the processor is used to call and run the computer program from the memory, so that the computer device executes any one of the above-mentioned method designs of the first aspect. The method in the implementation mode.
  • inventions of the present application provide a computer system.
  • the computer system may include a quantum computer and a classical computer, or may include components for a quantum computer and components for a classical computer.
  • the computer system can implement the method of the first aspect or any possible implementation manner of the first aspect.
  • an embodiment of the present application provides a chip including: a logic circuit configured to couple with an input/output interface, and transmit data through the input/output interface, so as to perform the method of the first aspect or the first aspect described above. Any one of the possible implementation methods of the aspect.
  • an embodiment of the present application provides a computer-readable medium that stores program code, and when the computer program code runs on a computer, the computer executes the method of the first aspect or the first aspect. Any one of the possible implementation methods.
  • Figure 1 shows a schematic diagram of the electronic arrangement of three different configurations of a molecule.
  • Fig. 2 is a schematic flowchart of calculation using the UCCSD-VQE method according to an embodiment of the present invention.
  • Figure 3 is a schematic diagram of a group table.
  • Fig. 4 is a schematic flowchart of a method for generating a quantum circuit according to an embodiment of the present application.
  • Fig. 5 is a schematic flowchart of another method for generating a quantum circuit according to an embodiment of the present application.
  • Fig. 6 is a schematic flowchart of a method for generating a quantum circuit according to an embodiment of the present application.
  • Fig. 7 is a schematic structural block diagram of a computer device according to an embodiment of the present application.
  • Fig. 8 is a structural block diagram of a classic computer provided by an embodiment of the present application.
  • Fig. 9 is a structural block diagram of a quantum computer provided by an embodiment of the present application.
  • the subscript sometimes as W 1 may form a clerical error at non-target as W1, while not emphasize the difference, to express their meaning is the same.
  • references described in this specification to "one embodiment” or “some embodiments”, etc. mean that one or more embodiments of the present application include a specific feature, structure, or characteristic described in combination with the embodiment. Therefore, the sentences “in one embodiment”, “in some embodiments”, “in some other embodiments”, “in some other embodiments”, etc. appearing in different places in this specification are not necessarily All refer to the same embodiment, but mean “one or more but not all embodiments” unless it is specifically emphasized otherwise.
  • the terms “including”, “including”, “having” and their variations all mean “including but not limited to”, unless otherwise specifically emphasized.
  • At least one refers to one or more, and “multiple” refers to two or more.
  • “And/or” describes the association relationship of the associated objects, indicating that there can be three relationships, for example, A and/or B, which can mean: A alone exists, A and B exist at the same time, and B exists alone, where A, B can be singular or plural.
  • the character “/” generally indicates that the associated objects before and after are in an “or” relationship.
  • the following at least one item (a)” or similar expressions refers to any combination of these items, including any combination of a single item (a) or a plurality of items (a).
  • at least one item (a) of a, b, or c can mean: a, b, c, ab, ac, bc, or abc, where a, b, and c can be single or multiple .
  • the Schrodinger wave equation also known as the Schrodinger wave equation, is a basic equation in quantum mechanics proposed by the Austrian physicist Schrodinger, and it is also a basic assumption of quantum mechanics.
  • Quantum chemistry is a discipline that applies the principles of quantum mechanics to the study of chemical problems, including molecular structure, molecular-molecule interaction, collisions, and chemical reactions. The most important problem in classical chemical calculations is to solve the ground state energy. In principle, computational chemistry is very simple, and the corresponding exact Schrödinger equation can be written. However, in practice, due to the exponential growth of computing resources, the molecular scale that can be accurately solved is very small, so the many-body Schrödinger equation is difficult to solve with classical computers.
  • Molecular systems are essentially quantum systems, and it is more efficient to use quantum computers to simulate quantum systems. Based on the characteristics of quantum superposition and quantum entanglement of quantum computers, it can speed up the solution of molecular ground state problems, and resolve the "exponential wall" problem in classical methods such as Full Configuration Interaction (Full Configuration Interaction).
  • Full Configuration Interaction Full Configuration Interaction
  • the industry focuses on using the Variational Quantum Eigensolver (VQE) method to solve the ground state wave function.
  • VQE Variational Quantum Eigensolver
  • the trial state (ansatz) can also be called a pseudo-assuming state.
  • the trial state is to first make a hypothesis, and perform a series of calculations according to this hypothesis, and use the results obtained to test whether the initial hypothesis is true.
  • the heuristic attitude is often the starting point for solving the problem.
  • the wave function ⁇ that describes the motion state of electrons in the molecule can be obtained.
  • ⁇ is called molecular orbital.
  • Each molecular orbital describes the distribution of an electron in space, and its corresponding eigenvalue is the energy of the molecular orbital. The lower the energy, the more stable it is.
  • a series of molecular orbitals arranged from high to low energy can be solved for a specific molecule.
  • Each orbit can accommodate up to two electrons, and the spins of the two electrons must be different.
  • Different arrangements of electrons in this series of molecular orbitals can constitute different configurations.
  • a system for example, an atom or a molecule
  • the lowest energy and most stable configuration among all configurations can be called the reference state.
  • the reference state is not necessarily the ground state. Because when solving the Schrodinger equation, a certain approximation is introduced. Therefore, finding the configuration with the lowest energy may not be the true ground state.
  • the true ground state needs to be described by multiple different configurations including the reference state.
  • the configuration of the reference state after single excitation is called the single excited state.
  • the configuration of the reference state after double excitation is called the double excited state.
  • excitation configuration Single excitation configuration and dual excitation configuration can be collectively referred to as excitation configuration.
  • Figure 1 shows a schematic diagram of the electronic arrangement of three different configurations of a molecule.
  • a, b, and c in Fig. 1 are schematic diagrams of the electronic arrangement of three different configurations of beryllium hydride (BeH 2) molecules, respectively.
  • the BeH 2 molecule has D2h symmetry according to the point group theory. D2h symmetry has eight different irreducible representations, namely A g , B 1g , B 2g , B 3g , A u , B 1u , B 2u , B 3u .
  • the BeH2 molecule has seven molecular orbitals under the sto3g basis set.
  • the seven molecular orbitals shown in Figure 1 are arranged from low to high energy, and they are irreducibly represented as A g , B 1u , A g , B 2u , B 3u , B 1u and A g .
  • the seven molecular orbitals are referred to as the first molecular orbital to the seventh molecular orbital respectively according to the energy value from low to high. In other words, the first molecular orbital of the seven molecular orbitals has the lowest energy value, and the seventh molecular orbital has the highest energy value.
  • a in Fig. 1 shows the electronic arrangement of the reference state of the BeH2 molecule.
  • the three molecular orbitals with the lowest energy that is, the first molecular orbital to the third molecular orbital
  • are double-occupied that is, there are two electrons
  • the remaining four molecular orbitals are empty (no electrons).
  • the b in Figure 1 shows the electron arrangement of the single excitation configuration of the BeH2 molecule. It can be seen that an electron in the third orbital of the reference state transitions to the fourth orbital, thus forming a single excitation configuration as shown in b in Figure 1.
  • the c in Figure 1 shows the electronic arrangement of the dual excitation configuration of the BeH2 molecule. It can be seen that the two electrons in the third orbital of the reference state transition to the fourth orbital, thus forming a dual excitation configuration as shown in c in Figure 1.
  • UCSD Unitary Coupled Cluster of Single and Double Excitations
  • the UCCSD algorithm is an improvement of the traditional Couple Cluster (CC) algorithm in order to adapt to the unitary evolution of quantum computers.
  • the Unitary Couple Cluster (UCC) algorithm is an improvement of the traditional CC algorithm, making it possible to run on a quantum computer.
  • the UCCSD algorithm is a UCC algorithm that considers single-excited states and double-excited states, and is a subclass of UCC algorithm.
  • Fig. 2 is a schematic flowchart of calculation using the UCCSD-VQE method according to an embodiment of the present invention.
  • the parameter-containing quantum circuit is applied to the reference state to prepare a trial state.
  • the measurement of the prepared trial state may include: measuring the expected value of each Hamiltonian sub-operator on the trial state.
  • the Hamiltonian is an observable measure corresponding to the total energy of the system.
  • the classic computer can use conjugate gradient, stochastic gradient, limited memory BFGS (limited memory BFGS, L-BFGS) algorithm and other optimization algorithms to adjust parameters Update, and send the updated parameter ⁇ to the quantum computer.
  • the quantum computer receives the updated parameters Then, continue the above process until the overall energy expectation value of the Hamiltonian operator converges.
  • Step 202, step 203, and step 204 can be implemented by a quantum computer or a quantum computer simulator running on a classical computer, and steps 205 to 207 can be implemented by a classical computer.
  • Step 201 may be implemented by a classical computer, or may be implemented jointly by a classical computer and a quantum computer.
  • the UCCSD-VQE method shown in Figure 2 can be used for molecular simulation, material design, drug screening and other applications.
  • Quantum circuits can also be called quantum circuits.
  • Quantum circuits are circuits that operate on quantum information storage units (such as qubits).
  • Quantum circuits can be composed of quantum information storage units, circuits (also called timelines), and various quantum gates (also called logic gates).
  • the number of configurations determined in step 201 in the UCCSD-VQE method shown in FIG. 2 is proportional to the depth of the quantum circuit, the number of quantum gates, and the number of layers.
  • a point group is a collection of symmetry operations, used to describe the symmetry of an object. These operations (such as rotation, reflection) move the object with a fixed center, which can keep the object unchanged.
  • each point group is composed of several irreducible group elements.
  • each configuration corresponds to only one irreducible representation, and different configurations may correspond to the same irreducible representation.
  • the irreducible representation of the configuration can be determined using the group table.
  • Figure 3 is a schematic diagram of a group table.
  • the first, second, and third orbital all include two electrons, so according to the molecular orbital information of the reference state of the BeH 2 molecule ( That is, the electronic arrangement method), it can be determined that the irreducible expression corresponding to the reference state of the BeH 2 molecule is: (A g ⁇ A g ) ⁇ (B 1u ⁇ B 1u ) ⁇ (A g ⁇ A g ).
  • the result of A g ⁇ A g is A g
  • the result of B 1u ⁇ B 1u is A g .
  • the reference state of the BeH 2 molecule can be expressed as A g ⁇ A g ⁇ A g . Since the result of A g ⁇ A g is A g , A g ⁇ A g ⁇ A g can be expressed as A g ⁇ A g . The result of A g ⁇ A g is A g , so the irreducible representation of the reference state of the BeH 2 molecule can be A g .
  • molecular orbital single excitation configuration information table shown in FIG. 3 and the group BeH 2 molecule shown in FIG. 1 b, 1 can be obtained as shown in FIG BeH 2 b molecules
  • the irreducible representation of the single excitation configuration of BeH 2 molecule is B 2u .
  • Dual excitation double excitation configuration information using the molecular orbital group table shown in FIG. 3 and FIG. 1 c of FIG BeH 2 molecule can be obtained 1 c shown in FIG molecule BeH 2
  • the irreducible expression of the configuration, the irreducible expression of the dual excitation configuration of the BeH 2 molecule is A g .
  • the embodiment of the application provides a method for generating a quantum circuit. According to the method provided in the embodiment of the application, the depth of the quantum circuit can be reduced, the number of quantum gates and the number of layers can be reduced, calculation efficiency can be improved, and resource consumption can be reduced.
  • Fig. 4 is a schematic flowchart of a method for generating a quantum circuit according to an embodiment of the present application.
  • the BeH 2 molecule contains a total of 6 electrons.
  • the molecular orbitals of BeH 2 molecules include seven orbitals, of which three orbitals are occupied (that is, there are electrons), and the four orbitals are empty (that is, there are no electrons). Therefore, there can be 12 single excitation configurations of BeH 2 molecules and 78 dual excitation configurations. Therefore, there are a total of 90 excitation configurations for BeH 2 molecules. In other words, the value of N is 90.
  • the irreducible representation of the reference state of the BeH 2 molecule and the determination method of the irreducible representation of the configuration can be referred to the above-mentioned embodiments, and for the sake of brevity, it will not be repeated here.
  • the irreducible representation of the single excitation configuration of BeH 2 molecules as shown in b in Figure 1 is B 2u
  • the irreducible representation of the double excitation configuration of BeH 2 molecules shown in c in Figure 1 A g is B 2u
  • the irreducible representation of only 23 of the 90 excitation configurations is the same as the irreducible representation of the reference state of the BeH 2 molecule.
  • the specific implementation method of using the excitation configuration to generate the quantum circuit is the same as the current specific implementation method of using the excitation configuration to generate the quantum circuit. For the sake of brevity, it will not be described here.
  • Steps 401 to 403 can be implemented by classic computers or components (such as chips or circuits) in classic computers.
  • Step 404 can be implemented by a quantum computer or a quantum computer simulator running in a classical computer.
  • the method shown in FIG. 4 can filter out multiple excitation configurations corresponding to the target molecule (ie, BeH 2 molecule) irreducibly representing the same excitation configuration.
  • the selected excitation configuration is used to generate the first quantum circuit. This can reduce the number of excitation configurations used to generate the first quantum circuit, thereby reducing the depth of the quantum circuit, reducing the number of quantum gates and the number of layers, improving computing efficiency, and reducing resource consumption.
  • the method shown in FIG. 4 may be referred to as a symmetry reduction method.
  • Table 1 shows the number of quantum gates (that is, single-bit gates and double-bit gates) determined without the symmetry reduction method and the symmetry reduction method and the simulation time consumption when the target molecule is a BeH 2 molecule.
  • Table 2 shows the number of quantum gates (that is, single-bit gates and double-bit gates) determined without using the symmetry reduction method and using the symmetry reduction method when the target molecule is helium hydride ion (HeH + ).
  • Table 3 shows the number of quantum gates (that is, single-bit gates and double-bit gates) determined without using the symmetry reduction method and using the symmetry reduction method when the target molecule is a water (H 2 O) molecule.
  • Fig. 5 is a schematic flowchart of another method for generating a quantum circuit according to an embodiment of the present application.
  • the BeH 2 molecule contains a total of 6 electrons.
  • the molecular orbitals of BeH 2 molecules include seven orbitals, of which three orbitals are occupied (that is, there are electrons), and the four orbitals are empty (that is, there are no electrons). Therefore, there can be 12 single excitation configurations of BeH 2 molecules and 78 dual excitation configurations. Therefore, there are a total of 90 excitation configurations for BeH 2 molecules. In other words, the value of N is 90.
  • the reference state of the BeH 2 molecule has a corresponding initialization parameter. Using this initialization parameter and the reference state of the BeH 2 molecule, the converged energy obtained by running UCCSD-VQE is the energy of the reference state of the BeH 2 molecule.
  • each of the 90 excitation configurations has a corresponding initialization parameter.
  • the converged energy obtained by running UCCSD-VQE is the energy after the excitation configuration is corrected to the reference state.
  • E n represents the energy of the reference state corrected by the nth excitation configuration in 90 excitation configurations
  • E R represents the energy of the reference state
  • n is a positive integer greater than or equal to 1 and less than or equal to 90
  • the excitation configuration with a corresponding energy difference greater than the first preset energy value is referred to as the first target excitation configuration in the following.
  • determining the M excitation configurations from the 90 excitation configurations based on the 90 energy differences and the first preset energy value includes: sequentially determining the 90 energy differences Whether each energy difference of is greater than the first preset energy value, if the energy difference is greater than the first preset energy value, then the excitation configuration corresponding to the energy difference is the first target excitation configuration.
  • the determining M excitation configurations from the 90 excitation configurations according to the 90 energy differences and the first preset energy value includes: according to the 90 energy differences The absolute value of is in descending order, the 90 excitation configurations are sorted, and the sorted 90 excitation configurations are obtained. Among the 90 excitation configurations sorted, the absolute value of the energy difference corresponding to the first excitation configuration is the largest, and the absolute value of the energy difference corresponding to the 90th excitation configuration is the smallest.
  • the M excitation configurations are determined from the sorted 90 excitation configurations, where the M excitation configurations are respectively among the sorted 90 excitation configurations From the first excitation configuration to the Mth excitation configuration, the energy difference corresponding to the M+1th excitation configuration to the 90th excitation configuration in the 90 excitation configurations after sorting is less than the first preset energy value.
  • a reference energy difference can be determined from 90 energy differences, and the absolute value of the reference energy difference is greater than or equal to the first preset energy value.
  • the absolute value of the energy difference whose absolute value is smaller than the absolute value of the reference energy difference is smaller than the first preset energy value.
  • the excitation configuration corresponding to the reference energy difference is the M-th excitation configuration among the 90 excitation configurations sorted.
  • the excitation configurations ranked higher than the Mth excitation configuration are all the first target excitation configurations.
  • the absolute value of the energy difference corresponding to the 23rd excitation configuration is greater than the first preset energy value, and the absolute value of the energy difference corresponding to the 24th excitation configuration is less than the first preset energy value.
  • a preset energy value This means that the absolute value of the energy difference corresponding to any one of the 90 excitation configurations from the first excitation configuration to the 23rd excitation configuration after sorting is greater than or equal to the first preset energy.
  • the absolute value of the energy difference corresponding to any one of the 24th excitation configuration to the 90th excitation configuration is smaller than the first preset energy value.
  • 23 excitation configurations can be determined from 90 excitation configurations. For ease of description, it is assumed that M is equal to 23 in the following.
  • the specific implementation method of using the excitation configuration to generate the quantum circuit is the same as the current specific implementation method of using the excitation configuration to generate the quantum circuit. For the sake of brevity, it will not be described here.
  • Steps 501, 503 and 504 can be implemented by a classic computer.
  • Step 505 can be implemented by a quantum computer.
  • Step 502 can be implemented jointly by a classical computer and a quantum computer.
  • the energy of the reference state after the excitation configuration is corrected and the energy of the reference state are realized by running UCCSD-VQE.
  • some operations in UCCSD-VQE are implemented by quantum computers, and some operations are implemented by classical computers.
  • the first quantum circuit can be directly used as a quantum circuit finally used for UCCSD-VQE calculation.
  • the quantum circuit finally used for UCCSD-VQE calculation is referred to as the target quantum circuit below.
  • the UCCSD-VQE calculation can be performed according to the first quantum circuit first to obtain the ground state energy value of the first molecule; it is determined whether the difference between the ground state energy value of the first molecule and the ground state energy value of the reference molecule is greater than The second preset energy value. If the difference between the ground state energy value of the first molecule and the ground state energy value of the reference molecule is not greater than the second preset energy value, it means that the chemical accuracy of the final result obtained by UCCSD-VQE calculation based on the first quantum circuit meets the preset requirement. In this case, the first quantum circuit is the target quantum circuit.
  • K is a preset value.
  • K can be a number greater than or equal to 1, and the sum of K and M is less than or equal to 90.
  • the K excitation configurations are K excitation configurations excluding the 23 excitation configurations used to generate the first quantum circuit among the 90 excitation configurations.
  • the K excitation configurations are the K excitation configurations from the 24th excitation configuration to the 90th excitation configuration among the 90 excitation configurations sorted.
  • the K excitation configurations can be the top K excitation groups among the 67 excitation configurations (that is, the 24th excitation configuration to the 90th excitation configuration in the 90 excitation configurations after sorting) state.
  • 23 excitation configurations and the K excitation configurations can be used to determine the second quantum circuit.
  • the second quantum circuit can be determined according to the first excitation configuration to the 25th excitation configuration among the 90 ranked excitation configurations.
  • the second quantum circuit After the second quantum circuit is determined, it can be further determined whether the chemical accuracy of the final result obtained by UCCSD-VQE calculation according to the second quantum circuit meets the preset requirement.
  • UCCSD-VQE calculation can be performed according to the second quantum circuit to obtain the ground state energy value of the second molecule; it is determined whether the difference between the ground state energy value of the second molecule and the ground state energy value of the reference molecule is greater than the second preset energy value. If the difference between the ground state energy value of the second molecule and the ground state energy value of the reference molecule is not greater than the second preset energy value, it means that the chemical accuracy of the final result obtained by UCCSD-VQE calculation based on the second quantum circuit meets the preset requirement.
  • the second quantum circuit is the target quantum circuit. If the difference between the second molecular ground state energy value and the reference molecular ground state energy value is greater than the second preset energy value, it means that the chemical accuracy of the final result obtained by UCCSD-VQE calculation based on the second quantum circuit cannot meet the preset requirement.
  • the difference between the ground state energy value of the first molecule and the ground state energy value of the reference molecule may be referred to as the first reference energy difference
  • the difference between the ground state energy value of the second molecule and the ground state energy value of the reference molecule may be referred to as the second reference energy. difference.
  • the first reference energy difference is smaller than the second reference energy difference, it means that it is determined that the second quantum circuit uses too many excitation configurations. In this case, it is possible to use more excitation configurations than used to determine the first quantum circuit and less than used to determine the second quantum circuit to determine the third quantum circuit.
  • the third quantum circuit can be determined according to the first excitation configuration to the 24th excitation configuration among the 90 ranked excitation configurations, and continue to determine whether the third quantum circuit is based on the ground state energy value of the reference molecule Can be used as a target quantum circuit. If the first reference energy difference is greater than the second reference energy difference, it means that more excitation configurations can be used to determine the quantum circuit.
  • the fourth quantum circuit can be determined according to the first excitation configuration to the 28th excitation configuration in 90 excitation configurations, and continue to determine whether the third quantum circuit can be used as the target quantum according to the ground state energy value of the reference molecule line.
  • the method of selecting the excitation configuration of the quantum circuit according to the energy difference shown in FIG. 5 is referred to as an energy ranking optimization method below.
  • the symmetry reduction method may be used first, and then the energy ranking optimization method may be used to determine the quantum circuit.
  • 23 excitation configurations can be determined from 90 excitation configurations, and the irreducible representation of each of the 23 excitation configurations is the same as the irreducible representation of the reference state of the BeH 2 molecule. Then determine the energy of the reference state of the BeH 2 molecule and the energy of each of the 23 excitation configurations corrected to the reference state. The difference between the energy of each of the 23 excitation configurations corrected to the reference state and the energy of the reference state of the BeH 2 molecule is obtained respectively, and 23 energy differences are obtained.
  • an excitation configuration whose corresponding energy difference is greater than or equal to the first preset energy value is determined from the 23 excitation configurations.
  • the absolute value of the difference is the largest, and the absolute value of the energy difference corresponding to the 23rd excitation configuration is the smallest. It is assumed that the energy difference corresponding to the first 15 excitation configurations in the 23 excitation configurations after sorting is greater than or equal to the first preset threshold.
  • the quantum circuit can be determined according to the sorted first excitation configuration to the 15th excitation configuration. If the accuracy of the quantum circuit determined according to the first 15 excitation configurations does not meet the preset requirements, you can continue to select one or more of the top-ranked excitation configurations from the 16th to 23rd excitation configurations, and according to the one or Multiple excitation configurations and the first 15 excitation configurations, continue to determine new quantum circuits.
  • the energy ranking optimization method may be used first, and then the symmetry reduction method may be used to determine the quantum circuit. For example, suppose that 23 excitation configurations are determined using the energy sequencing optimization method. However, it is determined from the 23 excitation configurations that the irreducible representation is the same excitation configuration as the irreducible representation of the reference state of the BeH 2 molecule. Assuming that the irreducible representations of the 10 excitation configurations in the 23 excitation configurations are the same as the irreducible representations of the BeH 2 molecule, then the 10 excitation configurations can be used to determine the quantum circuit.
  • the accuracy of the quantum circuit determined according to the 10 excitation configurations does not meet the preset requirements, you can continue to select one or more of the top-ranked excitation configurations from the 24th to 90th excitation configurations, and then select One or more excitation configurations are selected to be the same excitation configuration as the irreducible representation of the reference state of the BeH 2 molecule. Assuming that one or more excitation configurations include an irreducible representation of the same excitation configuration as the reference state of the BeH 2 molecule, then a new excitation configuration can be determined based on the one excitation configuration and the 10 excitation configurations. Quantum circuit.
  • Fig. 6 is a schematic flowchart of a method for generating a quantum circuit according to an embodiment of the present application.
  • N a positive integer greater than or equal to 1.
  • the target molecule may refer to molecules, such as BeH 2 molecules, H 2 O molecules, or ions, such as HeH + .
  • the attribute of the reference state may refer to the irreducible representation of the reference state
  • the attribute of the excitation configuration may refer to the irreducible representation of the excitation configuration.
  • determining M excitation configurations from the N excitation configurations according to the properties of the reference state and the properties of the N excitation configurations may include: determining the irreducible representation of the reference state and the The irreducible representation of each excitation configuration in N excitation configurations; according to the irreducible representation of the reference state and the irreducible representation of each excitation configuration in the N excitation configurations, from the N excitation groups
  • the M excitation configurations are determined in the state, wherein the irreducible representation of each excitation configuration in the M excitation configurations is the same as the irreducible representation of the reference state.
  • the determination method of the irreducible representation of the reference state and the determination method of the irreducible representation of the excitation configuration can be referred to the description in the foregoing embodiment, and for the sake of brevity, the description will not be repeated here.
  • the determination of the irreducible representation of the reference state and the irreducible representation of each of the N excitation configurations includes: according to the group table and the reference state of the target molecule Determine the irreducible representation of the reference state; determine each excitation group in the N excitation configurations according to the group table and the molecular orbit information of each excitation configuration in the N excitation configurations Irreducible representation of state.
  • the irreducible representation of the excitation configuration and reference state can be quickly determined.
  • the irreducible representation of the reference state of the BeH 2 molecule can be obtained by looking up the table five times.
  • Using the group table to determine the irreducible representation of the excitation configuration and the reference state is time-consuming and simple to implement.
  • the method may further include: generating a first quantum circuit according to the M excitation configurations, including: determining the energy of the reference state and the excitation of each of the M excitation configurations The energy after the configuration is corrected to the reference state; obtain the difference between the energy of each of the M excitation configurations and the energy of the reference state after the correction of the reference state and the energy of the reference state to obtain the corresponding energy of the M excitation configurations M energy differences; sort the M excitation configurations according to the absolute value of the M energy differences in descending order to obtain the sorted M excitation configurations; according to the M energy differences and the first The energy value is preset, and T excitation configurations are determined from the sequenced M excitation configurations, where the T excitation configurations are the first excitation configuration among the sequenced M excitation configurations.
  • the energy difference corresponding to each excitation configuration in the T excitation configurations is greater than or equal to the first preset energy value, and the T+th in the sequenced M excitation configurations
  • the energy difference corresponding to one excitation configuration to the Mth excitation configuration is less than the first preset energy value, and T is a positive integer greater than or equal to 1 and less than M; according to the T excitation configurations, the first Quantum circuit.
  • the above technical solution is to first use the symmetry reduction method to filter out the M excitation configurations that are irreducible and represent the same as the reference state, and then use the energy ranking optimization method for the M excitation configurations to determine the final application Determine the T excitation configurations of the first quantum circuit.
  • the attribute of the reference state refers to the energy of the reference state
  • the attribute of the excitation configuration refers to the energy of the reference state after the excitation configuration is modified.
  • the determination of M excitation configurations from the N excitation configurations according to the properties of the reference state and the properties of the N excitation configurations includes: determining the energy of the reference state and the N excitation configurations The energy of each excitation configuration corrected to the reference state in the configuration; the difference between the energy of each excitation configuration corrected to the reference state and the energy of the reference state in each of the N excitation configurations is obtained to obtain the difference from the energy of the reference state.
  • N energy differences corresponding to N excitation configurations are determined from the N excitation configurations, where the M excitation configurations
  • the absolute value of the energy difference corresponding to each excitation configuration is greater than or equal to the first preset energy value.
  • determining the M excitation configurations from the N excitation configurations according to the N energy differences and a first preset energy value includes: according to the absolute value of the N energy differences
  • the N excitation configurations are sorted in descending order of value to obtain the sorted N excitation configurations; according to the N energy difference and the first preset energy value, from the sorted N excitation configurations
  • the M excitation configurations are determined in the configuration, where the M excitation configurations are respectively the first excitation configuration to the Mth excitation configuration among the N excitation configurations after sorting, and the sorted N excitation configurations
  • the absolute value of the energy difference corresponding to the M+1th excitation configuration to the Nth excitation configuration among the N excitation configurations is smaller than the first preset energy value.
  • the absolute value of each of the N energy differences may be sequentially compared with the first preset energy value, if the absolute value of an energy difference is greater than or equal to the first preset energy value.
  • a preset energy value the excitation configuration corresponding to the energy difference belongs to the M excitation configurations, and if the absolute value of an energy difference is less than the first preset energy value, the excitation configuration corresponding to the energy difference Does not belong to the M excitation configurations.
  • the method may further include: calculating the ground state energy value of the first molecule according to the first quantum circuit; determining that the difference between the ground state energy value of the first molecule and the ground state energy value of the reference molecule is greater than that of the second molecule.
  • Preset energy value according to the M excitation configurations and the sequenced N excitation configurations from the M+1th excitation configuration to the M+Kth excitation configuration, a second quantum circuit is generated, where K It is a positive integer greater than or equal to 1, and the sum of M and K is less than or equal to N.
  • the sequenced N excitation configurations can be used to determine the quantum chain The excitation configuration of the road. Based on the above technical solution, the determined quantum circuit can make the chemical accuracy of the UCCSD-VQE calculation result meet the preset requirement.
  • the phrase "generate the first quantum circuit based on 23 (or M) excitation configurations" can be understood as “according to 23 (or M) excitation configurations and parameters" Generate a quantum circuit containing parameters".
  • the method shown in Fig. 4 to Fig. 6 implements steps 201 and step 202 in the method shown in Fig. 2 in several different ways.
  • Fig. 7 is a schematic structural block diagram of a computer device according to an embodiment of the present application.
  • the computer device 700 shown in FIG. 7 may include a first processing module 701, a second processing module 702, and a third processing module 703.
  • the first processing module 701 is used to determine the reference state of the target molecule and N excitation configurations corresponding to the reference state, where N is a positive integer greater than or equal to 1.
  • the second processing module 702 is configured to determine M excitation configurations from the N excitation configurations according to the attributes of the reference state and the attributes of the N excitation configurations, where M is greater than or equal to 1 and less than or equal to A positive integer of N.
  • the third processing module 703 is configured to generate the first quantum circuit according to the M excitation configurations.
  • the first processing module 701, the second processing module 702, and the third processing module 703 may be implemented by a processor.
  • the computer device 700 may be a classic computer.
  • the second processing module 702 can perform UCCSD-VQE calculation in conjunction with a quantum computer to determine the energy of the reference state and the energy of each of the N excitation configurations corrected for the reference state.
  • the second processing module 702 may be used to send the reference state and N excitation configurations determined by the first processing module 701 to the quantum computer.
  • the quantum computer can be used to prepare a probing state and perform probing state measurement based on the received excitation configuration or reference state, and send the measurement data to the second processing module 702.
  • the second processing module 702 calculates the energy of the corresponding excitation configuration or reference state according to the received measurement data.
  • the computer device 700 may be understood as a computer system composed of a classical computer and a quantum computer.
  • the first processing module 701 and the third processing module 703 may be processors in a classic computer.
  • the second processing module 702 may be further divided into a first processing sub-module and a second processing sub-module.
  • the first processing sub-module may be a processor in a quantum computer
  • the second processing sub-module may be a processor in a classical computer.
  • the first processing sub-module can be used to prepare and measure the probing state, and send the measurement data to the second processing sub-module.
  • the second processing sub-module can calculate energy according to the received measurement data.
  • Fig. 8 is a structural block diagram of a classic computer provided by an embodiment of the present application.
  • the classic computer 800 as shown in FIG. 8 includes a processor 801 and a memory 802.
  • the processor 801 and the memory 802 communicate with each other through an internal connection path to transfer control and/or data signals.
  • the memory 802 is used to store a computer program, and the processor 801 is used to call and run the computer program from the memory 802, In this way, the classic computer 800 executes the various steps executed by the classic computer device in the above-mentioned embodiments.
  • the foregoing processor 801 and memory 802 may be combined into one processing device, and the processor 801 is configured to execute the program code stored in the memory 802 to implement the functions of the classic computer in the foregoing method embodiment.
  • the memory 802 may also be integrated in the processor 801 or independent of the processor 801.
  • the classic computer 800 can also include a transceiver 803.
  • the transceiver 803 is used to communicate with the quantum computer. Specifically, the transceiver 803 may be used to obtain measurement data obtained by a quantum computer measuring the probing state. The transceiver 803 can also transfer the updated parameters Send to a quantum computer. The transceiver 803 may communicate with the quantum computer in a wired or wireless communication manner, which is not limited in the embodiment of the present application.
  • the classic computer 800 may also include other devices not shown in FIG. 8, such as input and output devices, power supplies, Antenna etc.
  • the classic computer 800 may correspond to the classic computer in the method according to the embodiments of the present application, and the classic computer 800 may also be a chip or component applied to a classic computer.
  • each module in the classic computer 800 implements the corresponding process in the above method embodiment.
  • the memory 802 is used to store program code, so that the processor 801 controls the processor 801 to be used when the program code is executed.
  • the steps executed by the classic computer in the execution method, and the specific process of each unit executing the above-mentioned corresponding steps have been described in detail in the method, and for the sake of brevity, details are not repeated here.
  • Fig. 9 is a structural block diagram of a quantum computer provided by an embodiment of the present application.
  • the quantum computer 900 shown in FIG. 9 includes a quantum processor 901 and a peripheral controller 902.
  • Classical computers control peripheral control devices to generate control signals such as microwaves or lasers to operate on the quantum processor to implement quantum gate operations and measurements on the quantum processor, so that the quantum computer 900 executes each of the above-mentioned embodiments performed by the quantum computer. step.
  • the embodiments of the present application also provide a computer system, which may be composed of the foregoing quantum computer and a classical computer.
  • the computer system can implement the corresponding procedures in the foregoing method embodiments.
  • An embodiment of the present application also provides a chip, which includes a logic circuit for coupling with an input/output interface, and transmitting data through the input/output interface, so as to implement the corresponding process in the foregoing method embodiment.
  • the chip in the embodiment of the present application may be a field programmable gate array (FPGA), an application specific integrated circuit (ASIC), a system on chip (SoC), or It is a central processor unit (CPU), a network processor (NP), a digital signal processing circuit (digital signal processor, DSP), or a microcontroller (microcontroller unit). , MCU), it can also be a programmable logic device (PLD), other programmable logic devices, discrete gates or transistor logic devices, discrete hardware components, or other integrated chips.
  • FPGA field programmable gate array
  • ASIC application specific integrated circuit
  • SoC system on chip
  • MCU microcontroller unit
  • MCU programmable logic device
  • PLD programmable logic device
  • each step of the above method can be completed by an integrated logic circuit of hardware in the processor or instructions in the form of software.
  • the steps of the method disclosed in the embodiments of the present application may be directly embodied as being executed and completed by a hardware processor, or executed and completed by a combination of hardware and software modules in the processor.
  • the software module can be located in a mature storage medium in the field, such as random access memory, flash memory, read-only memory, programmable read-only memory, or electrically erasable programmable memory, registers.
  • the storage medium is located in the memory, and the processor reads the information in the memory and completes the steps of the above method in combination with its hardware. To avoid repetition, it will not be described in detail here.
  • the processor in the embodiment of the present application may be an integrated circuit chip with signal processing capability.
  • the steps of the foregoing method embodiments can be completed by hardware integrated logic circuits in the processor or instructions in the form of software.
  • the general-purpose processor may be a microprocessor or the processor may also be any conventional processor or the like.
  • the steps of the method disclosed in the embodiments of the present application can be directly embodied as being executed and completed by a hardware decoding processor, or executed and completed by a combination of hardware and software modules in the decoding processor.
  • the software module can be located in a mature storage medium in the field, such as random access memory, flash memory, read-only memory, programmable read-only memory, or electrically erasable programmable memory, registers.
  • the storage medium is located in the memory, and the processor reads the information in the memory and completes the steps of the above method in combination with its hardware.
  • the memory in the embodiments of the present application may be a volatile memory or a non-volatile memory, or may include both volatile and non-volatile memory.
  • the non-volatile memory can be read-only memory (ROM), programmable read-only memory (programmable ROM, PROM), erasable programmable read-only memory (erasable PROM, EPROM), and electrically available Erase programmable read-only memory (electrically EPROM, EEPROM) or flash memory.
  • the volatile memory may be random access memory (RAM), which is used as an external cache.
  • RAM random access memory
  • static random access memory static random access memory
  • dynamic RAM dynamic RAM
  • DRAM dynamic random access memory
  • synchronous dynamic random access memory synchronous DRAM, SDRAM
  • double data rate synchronous dynamic random access memory double data rate SDRAM, DDR SDRAM
  • enhanced synchronous dynamic random access memory enhanced SDRAM, ESDRAM
  • synchronous connection dynamic random access memory serial DRAM, SLDRAM
  • direct rambus RAM direct rambus RAM
  • the present application also provides a computer program product.
  • the computer program product includes: computer program code, which when the computer program code runs on a computer, causes the computer to execute the steps shown in FIGS. 4 to 6 The method of any one of the embodiments is shown.
  • the present application also provides a computer-readable medium that stores program code, and when the program code runs on a computer, the computer executes the steps shown in FIGS. The method of any one of the embodiments is shown.
  • the disclosed system, device, and method may be implemented in other ways.
  • the device embodiments described above are merely illustrative, for example, the division of the units is only a logical function division, and there may be other divisions in actual implementation, for example, multiple units or components may be combined or It can be integrated into another system, or some features can be ignored or not implemented.
  • the displayed or discussed mutual coupling or direct coupling or communication connection may be indirect coupling or communication connection through some interfaces, devices or units, and may be in electrical, mechanical or other forms.
  • the units described as separate components may or may not be physically separated, and the components displayed as units may or may not be physical units, that is, they may be located in one place, or they may be distributed on multiple network units. Some or all of the units may be selected according to actual needs to achieve the objectives of the solutions of the embodiments.
  • the functional units in the various embodiments of the present application may be integrated into one processing unit, or each unit may exist alone physically, or two or more units may be integrated into one unit.
  • the function is implemented in the form of a software functional unit and sold or used as an independent product, it can be stored in a computer readable storage medium.
  • the technical solution of the present application essentially or the part that contributes to the existing technology or the part of the technical solution can be embodied in the form of a software product, and the computer software product is stored in a storage medium, including Several instructions are used to make a computer device (which may be a personal computer, a server, or a network device, etc.) execute all or part of the steps of the methods described in the various embodiments of the present application.
  • the aforementioned storage media include: U disk, mobile hard disk, read-only memory (Read-Only Memory, ROM), random access memory (Random Access Memory, RAM), magnetic disk or optical disk and other media that can store program code .

Landscapes

  • Engineering & Computer Science (AREA)
  • Physics & Mathematics (AREA)
  • General Physics & Mathematics (AREA)
  • Theoretical Computer Science (AREA)
  • General Engineering & Computer Science (AREA)
  • Mathematical Physics (AREA)
  • Computing Systems (AREA)
  • Data Mining & Analysis (AREA)
  • Software Systems (AREA)
  • Mathematical Optimization (AREA)
  • Pure & Applied Mathematics (AREA)
  • Evolutionary Computation (AREA)
  • Condensed Matter Physics & Semiconductors (AREA)
  • Computational Mathematics (AREA)
  • Mathematical Analysis (AREA)
  • Artificial Intelligence (AREA)
  • Computer Hardware Design (AREA)
  • Nonlinear Science (AREA)
  • Optics & Photonics (AREA)
  • Management, Administration, Business Operations System, And Electronic Commerce (AREA)
  • Superconductor Devices And Manufacturing Methods Thereof (AREA)

Abstract

一种生成量子线路的方法和相关设备。该方法包括：确定目标分子的参考态和与该参考态对应的N个激发组态，N为大于或等于1的正整数(601)；根据该参考态的属性和该N个激发组态的属性，从该N个激发组态中确定M个激发组态，其中M为大于或等于1且小于或等于N的正整数(602)；跟据该M个激发组态，生成第一量子线路(603)；上述技术方案可以减少用于生成第一量子线路的激发组态数目，从而减少量子线路的深度，减少量子门个数与层数，提高计算效率，降低资源消耗。

Description

生成量子线路的方法和相关设备 技术领域
本申请涉及量子计算机领域，更具体地，涉及生成量子线路的方法和相关设备。
背景技术
量子计算机是基于量子叠加、量子纠缠等量子力学特性的新型计算机。量子计算机可以把现在经典计算机需要耗时成千上万年的计算任务，压缩在几小时到几分钟完成。在应用层面，量子计算机可以应用于新材料研发、药物设计、加密体系、复杂优化调度等领域。目前，世界顶级科技公司以及中、美、欧盟、英等各国都大力纷纷投入量子计算机的研究。
量子化学是基于量子力学原理来研究化学问题的一门学科。量子化学是通过求解薛定谔方程，得到描述分子中电子分布的波函数，进而基于波函数研究分子的化学性质的一门学科。量子化学模拟可以基于量子计算机或者运行于经典计算机中的量子计算机模拟器来模拟分子基态求解的过程。量子化学模拟可能是最先展示量子计算机算力的应用场景。
变分量子求解特征值法(Variational Quantum Eigensolver，VQE)是一种用于实现量子化学模拟求解基态的方法。VQE可以结合量子计算机和经典计算机各自优点。量子计算机根据量子线路实现试探态(ansatz)制备和测量。经典计算机将试探态测量对应的能量值求和，并利用优化算法更新参数，将更新后的参数反馈给量子计算机，如此循环，直至能量收敛。量子线路的深度和激发组态的数目呈正比。激发组态越多，量子线路深度越大，需要的量子门越多，对资源的消耗越大。
发明内容
本申请提供一种生成量子线路的方法和相关设备，可以减少生成的量子线路的深度，减少量子门个数与层数，提高计算效率，降低资源消耗。
第一方面，本申请实施例提供一种生成量子线路的方法，包括：确定目标分子的参考态和与该参考态对应的N个激发组态，N为大于或等于1的正整数；根据该参考态的属性和该N个激发组态的属性，从该N个激发组态中确定M个激发组态，其中M为大于或等于1且小于或等于N的正整数；根据该M个激发组态，生成第一量子线路。上述技术方案可以减少用于生成第一量子线路的激发组态数目，从而减少量子线路的深度，减少量子门个数与层数，提高计算效率，降低资源消耗。
结合第一方面，在第一方面的一种可能的实现方式中，根据该参考态的属性和该N个激发组态的属性，从该N个激发组态中确定M个激发组态，包括：确定该参考态的不可约表示和该N个激发组态中的每个激发组态的不可约表示；根据该参考态的不可约表示和该N个激发组态中的每个激发组态的不可约表示，从该N个激发组态中确定该M个激发组态，其中，该M个激发组态中的每个激发组态的不可约表示与该参考态的不可约表示相同。
结合第一方面，在第一方面的一种可能的实现方式中，该确定该参考态的不可约表示和该N个激发组态中的每个激发组态的不可约表示，包括：根据群表和该目标分子的参考态的分子轨道信息，确定该参考态的不可约表示；根据该群表和该N个激发组态中的每个 激发组态的分子轨道信息，确定该N个激发组态中的每个激发组态的不可约表示。利用群表确定激发组态和参考态的不可约表示耗时低，实现简单。
结合第一方面，在第一方面的一种可能的实现方式中，该根据该M个激发组态，生成第一量子线路，包括：确定该参考态的能量和该M个激发组态中每个激发组态对该参考态修正后的能量；分别获取该M个激发组态中每个激发组态对该参考态修正后的能量与该参考态的能量的差，以获得与该M个激发组态对应的M个能量差；根据该M个能量差的绝对值由大到小的顺序对该M个激发组态进行排序，得到排序后的M个激发组态；根据该M个能量差和第一预设能量值，从该排序后的M个激发组态中确定T个激发组态，其中，该T个激发组态分别为该排序后的M个激发组态中的第1个激发组态至第T个激发组态，该T个激发组态中的每个激发组态对应的能量差的绝对值大于或等于该第一预设能量值，该排序后的M个激发组态中的第T+1个激发组态至第M个激发组态对应的能量差的绝对值小于该第一预设能量值，T为大于或等于1且小于M的正整数；根据该T个激发组态，生成该第一量子线路。
结合第一方面，在第一方面的一种可能的实现方式中，该根据该参考态的属性和该N个激发组态的属性，从该N个激发组态中确定M个激发组态，包括：确定该参考态的能量和该N个激发组态中每个激发组态对该参考态修正后的能量；分别获取该N个激发组态中每个激发组态对该参考态修正后的能量与该参考态的能量的差，以获得与该N个激发组态对应的N个能量差；根据该N个能量差和第一预设能量值，从该N个激发组态中确定该M个激发组态，其中，该M个激发组态中每个激发组态对应的的能量差的绝对值大于或等于该第一预设能量值。
结合第一方面，在第一方面的一种可能的实现方式中，该根据N个能量差和第一预设能量值，从该N个激发组态中确定该M个激发组态，包括：根据该N个能量差的绝对值由大到小的顺序对该N个激发组态进行排序，得到排序后的N个激发组态；根据该N个能量差的绝对值和该第一预设能量值，从该排序后的N个激发组态中确定该M个激发组态，其中，该M个激发组态分别为该排序后的N个激发组态中的第1个激发组态至第M个激发组态，该排序后的N个激发组态中的第M+1个激发组态至第N个激发组态对应的能量差的绝对值小于该第一预设能量值。
结合第一方面，在第一方面的一种可能的实现方式中，该方法还包括：根据该第一量子线路，计算第一分子基态能量值；确定该第一分子基态能量值与参考分子基态能量值的差大于第二预设能量值；根据该M个激发组态和该排序后的N个激发组态中的第M+1个激发组态至第M+K个激发组态，生成第二量子线路，其中K为大于或等于1的正整数且M与K的和小于或等于N。基于上述技术方案，可以使得确定出的量子线路可以使得UCCSD-VQE计算结果的化学精度满足预设需求。
第二方面，本申请实施例提供一种计算机设备，该计算机设备包括用于实现第一方面或第一方面的任一种可能的实现方式的模块。
第三方面，本申请实施例提供一种计算机装置，该计算机装置包括用于实现上述第一方面的方法或第一方面的任一种可能的实现方式的单元。该计算机装置可以为计算机设备或者用于计算机设备的部件(例如芯片、电路等)。
第四方面，本申请实施例提供一种计算机设备，包括收发器和处理器。可选地，该计 算机设备还包括存储器。该处理器用于控制收发器收发信号，该存储器用于存储计算机程序，该处理器用于从存储器中调用并运行该计算机程序，使得该计算机设备执行上述第一方面的方法设计中任意一种可能的实现方式中的方法。
第五方面，本申请实施例提供一种计算机系统，该计算机系统可以包括量子计算机和经典计算机，或者，可以包括用于量子计算机的部件和用于经典计算机的部件。该计算机系统可以实现上述第一方面的方法或第一方面的任一种可能的实现方式。
第六方面，本申请实施例提供一种芯片，包括：逻辑电路，该逻辑电路用于与输入/输出接口耦合，通过该输入/输出接口传输数据，以执行上述第一方面的方法或第一方面的任一种可能的实现方式的方法。
第七方法，本申请实施例提供一种计算机可读介质，该计算机可读介质存储有程序代码，当该计算机程序代码在计算机上运行时，使得计算机执行上述第一方面的方法或第一方面的任一种可能的实现方式的方法。
附图说明
图1示出了一个分子的三种不同的组态的电子排布方式示意图。
图2是本发明实施例提供的一种利用UCCSD-VQE方法进行计算的示意性流程图。
图3是一个群表的示意图。
图4是根据本申请实施例提供的一种生成量子线路的方法的示意性流程图。
图5是根据本申请实施例提供的另一种生成量子线路的方法的示意性流程图。
图6是根据本申请实施例提供一种生成量子线路的方法的示意性流程图。
图7是根据本申请实施例提供一种计算机设备的示意性结构框图。
图8是本申请实施例提供的一种经典计算机的结构框图。
图9是本申请实施例提供的一种量子计算机的结构框图。
具体实施方式
下面将结合附图，对本申请中的技术方案进行描述。
本申请将围绕可包括多个设备、组件、模块等的系统来呈现各个方面、实施例或特征。应当理解和明白的是，各个系统可以包括另外的设备、组件、模块等，并且/或者可以并不包括结合附图讨论的所有设备、组件、模块等。此外，还可以使用这些方案的组合。
另外，在本申请实施例中，“示例的”、“例如”等词用于表示作例子、例证或说明。本申请中被描述为“示例”的任何实施例或设计方案不应被解释为比其它实施例或设计方案更优选或更具优势。确切而言，使用示例的一词旨在以具体方式呈现概念。
本申请实施例中，“相应的(corresponding，relevant)”和“对应的(corresponding)”有时可以混用，应当指出的是，在不强调其区别时，其所要表达的含义是一致的。
本申请实施例中，有时候下标如W 1可能会笔误为非下标的形式如W1，在不强调其区别时，其所要表达的含义是一致的。
本申请实施例描述的网络架构以及业务场景是为了更加清楚的说明本申请实施例的技术方案，并不构成对于本申请实施例提供的技术方案的限定，本领域普通技术人员可知，随着网络架构的演变和新业务场景的出现，本申请实施例提供的技术方案对于类似的技术 问题，同样适用。
在本说明书中描述的参考“一个实施例”或“一些实施例”等意味着在本申请的一个或多个实施例中包括结合该实施例描述的特定特征、结构或特点。由此，在本说明书中的不同之处出现的语句“在一个实施例中”、“在一些实施例中”、“在其他一些实施例中”、“在另外一些实施例中”等不是必然都参考相同的实施例，而是意味着“一个或多个但不是所有的实施例”，除非是以其他方式另外特别强调。术语“包括”、“包含”、“具有”及它们的变形都意味着“包括但不限于”，除非是以其他方式另外特别强调。
本申请中，“至少一个”是指一个或者多个，“多个”是指两个或两个以上。“和/或”，描述关联对象的关联关系，表示可以存在三种关系，例如，A和/或B，可以表示：单独存在A，同时存在A和B，单独存在B的情况，其中A,B可以是单数或者复数。字符“/”一般表示前后关联对象是一种“或”的关系。“以下至少一项(个)”或其类似表达，是指的这些项中的任意组合，包括单项(个)或复数项(个)的任意组合。例如，a,b,或c中的至少一项(个)，可以表示：a,b,c,a-b,a-c,b-c,或a-b-c，其中a,b,c可以是单个，也可以是多个。
为了便于本领域技术人员更好地理解本申请的技术方案，首先对本申请涉及到的一些基本概念进行简单介绍。
薛定谔方程
薛定谔方程(
Figure PCTCN2020129127-appb-000001
equation)又称薛定谔波动方程(Schrodinger wave equation)，是由奥地利物理学家薛定谔提出的量子力学中的一个基本方程，也是量子力学的一个基本假定。量子化学是应用量子力学原理来研究化学问题的一门学科，包括分子结构、分子与分子之间的相互作用、碰撞和化学反应等问题。经典化学计算中最重要的问题的是求解基态能量。原理上看，计算化学很简单，可以写出其对应的精确薛定谔方程。但在实践中，由于计算资源指数级别增长，这使得精确求解的分子规模非常小，因此多体薛定谔方程很难用经典计算机求解。分子系统本质是量子系统，使用量子计算机模拟量子系统更加高效。基于量子计算机的量子叠加、量子纠缠等特性可以加速求解分子基态问题，化解全组态相互作用方法(Full Configuration Interaction)等经典方法中的“指数墙”问题。目前，由于量子资源稀缺，因此业界聚焦用变分量子求解特征值法(Variational Quantum Eigensolver，VQE)求解基态波函数。对于VQE来讲，一个好的试探态，可以减少很多迭代次数，使得波函数可以快速收敛到理想的未知基态波函数。
试探态
试探态(ansatz)也可以称为拟设态。试探态是先作出一个假设，并且按照这个假设去进行一系列的演算，用所得到的结果来检验最初的假设是否成立。当一个问题难以用直接的方法解决的时候，试探态经常是解决问题的出发点。
波函数(Wavefunction)
通过求解薛定谔方程，可以求出描述分子中的电子运动状态的波函数Ψ。Ψ称为分子轨道。
分子轨道(Molecular Orbital)
每个分子轨道都描述了一个电子在空间中的分布，且其对应的本征值为该分子轨道的能量，能量越低越稳定。
组态
通过求解一定近似下的分子的薛定谔方程，对特定分子可以求解出一系列能量按照由高到低排列的分子轨道，每个轨道最多可以容纳两个电子，且这两个电子自旋必须不同。电子在这一系列分子轨道中的不同排列可以构成不同的组态。
基态
在量子力学中，一个系统(例如一个原子或一个分子)可能处于一系列量子态中的一个或多个的叠加态，其中能量最低的量子态称为基态。
参考态
所有组态中能量最低，最稳定的组态可以称为参考态。参考态对应的分子轨道中，所有电子从能量最低的轨道开始，依次排列。参考态不一定是基态。因为在求解薛定谔方程时，引入了一定近似。所以求出能量最低的组态未必就是真正的基态。真正的基态需要包括参考态在内的多个不同的组态共同描述。
单激发single excitations
相比于参考态，有一个电子排列的轨道不同。相当于有一个参考态中的电子跃迁到了能量更高的轨道。
双激发double excitations：
相比于参考态，有两个电子排列的轨道不同。相当于有两个参考态中的电子跃迁到了能量更高的轨道。
单激发组态(single excitations state)
参考态经过单激发形成后的组态称为单激发态。
双激发组态(double excitations state)
参考态经过双激发形成后的组态称为双激发态。
单激发组态和双激发组态可以统称为激发组态。
图1示出了一个分子的三种不同的组态的电子排布方式示意图。如图1所示，图1中的a、b和c分别是氢化铍(BeH 2)分子的三种不同的组态的电子排布方式的示意图。BeH 2分子按照点群理论，拥有D2h对称性。D2h对称性拥有八种不同的不可约表示，分别为A g，B 1g，B 2g，B 3g，A u，B 1u，B 2u，B 3u。BeH2分子在sto3g基组下，共七个分子轨道。图1中的a、b和c分别示出了BeH 2分子的参考态、一种单激发组态和一种双激发组态的分子轨道示意图和各个分子轨道对应的不可约表示。如图1所示的七个分子轨道按能量由低到高排列，不可约表示分别为A g，B 1u，A g，B 2u，B 3u，B 1u和A g。为了便于描述，以下按照能量值由低到高，将这七个分子轨道分别称为第一个分子轨道至第七个分子轨道。换句话说，七个分子轨道中的第一个分子轨道的能量值最低，第七个分子轨道的能量值最高。
图1中的a示出了BeH2分子的参考态的电子排布方式。能量最低的三个分子轨道(即第一个分子轨道至第三个分子轨道)为双占据(即有两个电子)，其余四个分子轨道为空轨道(无电子)。
图1中的b示出了BeH2分子的单激发组态的电子排布方式。可以看出，参考态的第三个轨道中的一个电子跃迁到了第四个轨道，从而形成了如图1中的b所示的单激发组态。
图1中的c示出了BeH2分子的双激发组态的电子排布方式。可以看出，参考态的第三个轨道中的两个电子跃迁到了第四个轨道，从而形成了如图1中的c所示的双激发组态。
考虑单双激发的幺正耦合簇(Unitary Coupled Cluster of Single and Double excitations，UCCSD)算法
UCCSD算法是为了适应量子计算机幺正演化，而对传统耦合簇(Couple Cluster，CC)算法的一种改良。幺正耦合簇(Unitary Couple Cluster，UCC)算法算法是对传统的CC算法的改良，使得它可以在量子计算机上运行。UCCSD算法即考虑单激发态与双激发态的UCC算法，是UCC算法的一个子类。
图2是本发明实施例提供的一种利用UCCSD-VQE方法进行计算的示意性流程图。
201，选择目标分子的组态。
202，利用选择的组态和参数
Figure PCTCN2020129127-appb-000002
生成含参量子线路。
203，将含参量子线路作用在参考态上，制备试探态。
204，对制备的试探态进行测量并将测量数据传输给经典计算机。
该对制备的试探态进行测量可以包括：测量哈密顿(Hamiltonian)各子算符在此试探态上的期望值。
量子力学中，哈密顿算符(Hamiltonian)为一个可观测量，对应于系统的总能量。
205，根据获取到的测量数据，计算Hamiltonian算符的整体能量期望值。
206，确定Hamiltonian算符的整体能量期望值，若收敛，则结束UCCSD-VQE计算过程，若不收敛，则执行步骤206。
本申请实施例中所称的能量和能量期望值的含义相同。
207，更新参数
Figure PCTCN2020129127-appb-000003
并将更新后的参数
Figure PCTCN2020129127-appb-000004
发送至量子计算机
该经典计算机可以利用共轭梯度、随机梯度、有限内存BFGS(limited memory BFGS，L-BFGS)算法等优化算法对参数
Figure PCTCN2020129127-appb-000005
进行更新，将更新后参数θ发送至量子计算机。
量子计算机在接收到更新后的参数
Figure PCTCN2020129127-appb-000006
后，继续上述流程，直到Hamiltonian算符的整体能量期望值收敛为止。
步骤202，步骤203，和步骤204可以由量子计算机或者运行在经典计算机中的量子计算机模拟器实现，步骤205至步骤207可以由经典计算机实现。步骤201可以由经典计算机实现，也可以由经典计算机和量子计算机联合实现。
图2所示的UCCSD-VQE方法可以用于进行分子模拟，材料设计，药物筛选等应用。
量子线路
量子线路也可以称为量子电路。量子线路是对于量子信息储存单元(例如量子位元)进行操作的线路。量子线路可以由量子资讯储存单元、线路(也可以称为时间线)，以及各种量子门(也可以称为逻辑门)组成。如图2所示的UCCSD-VQE方法中步骤201确定的组态的数目与量子线路深度、量子门个数和层数呈正比。
点群
点群是对称操作的集合，用于描述对象的对称性。这些操作(如旋转，反映)以固定中心对对象进行移动，可以使对象保持不变。点群共有32种，每种有一个对应的符号标记(如Cn，Cnv，Dn，Dnh，其中n为一个正整数)。
不可约表示
对于群的一个表示，如果它所有的矩阵可以借助于某一个相似变换变成相同形式的对角方块化矩阵，则此表示是可约的，否则是不可约的。每个点群由几种不可约表示的群元 构成。在本申请中，每个组态仅对应一个不可约表示，而不同组态则可能对应同一个不可约表示。组态的不可约表示可以利用群表确定。
群表
记载一个群中所有元素的所有可能乘积结果的表格。
图3是一个群表的示意图。
利用如图3所示的群表和每个，可以确定如图1所示的三个组态的不可约表示。
例如，图1中a所示的BeH 2分子的参考态中，第一个轨道、第二个轨道和第三个轨道均包括两个电子，因此根据BeH 2分子的参考态的分子轨道信息(即电子排布方式)，可以确定BeH 2分子的参考态对应的不可约表示为：(A g·A g)·(B 1u·B 1u)·(A g·A g)。参考图3所示的群表，A g·A g的结果为A g，B 1u·B 1u的结果为A g。因此，BeH 2分子的参考态可以表示为A g·A g·A g。由于A g·A g的结果为A g，因此A g·A g·A g可以表示为A g·A g。A g·A g的结果为A g，因此BeH 2分子的参考态的不可约表示可以为A g。
类似的，利用如图3所示的群表和如图1中的b所示的BeH 2分子的单激发组态的分子轨道信息，也可以得到如图1中的b所示的BeH 2分子的单激发组态的不可约表示，BeH 2分子的单激发组态的不可约表示为B 2u。利用如图3所示的群表和如图1中的c所示的BeH 2分子的双激发组态的分子轨道信息，也可以得到如图1中的c所示的BeH 2分子的双激发组态的不可约表示，BeH 2分子的双激发组态的不可约表示为A g。
本申请实施例提供一种生成量子线路的方法，根据本申请实施例提供的方法可以减少量子线路的深度，减少量子门个数与层数，提高计算效率，降低资源消耗。
下面以BeH 2为了，对如何生成量子线路进行描述。
图4是根据本申请实施例提供的一种生成量子线路的方法的示意性流程图。
401，确定BeH 2分子的参考态和与该参考态对应的N个激发组态。
BeH 2分子共包括6个电子。BeH 2分子的分子轨道包括七个轨道，其中三个轨道为占据轨道(即有电子存在)，四个轨道为空轨道(即没有电子存在)。因此，BeH 2分子的单激发组态可以有12种，双激发组态共有78种。因此，BeH 2分子共有90个激发组态。换句话说，N的值为90。
402，确定BeH 2分子的参考态的不可约表示和90个激发组态中的每个激发组态的不可约表示。
BeH 2分子的参考态的不可约表示和组态的不可约表示的确定方式可以参见上述实施例，为了简洁，在此就不再赘述。
403，根据BeH 2分子的参考态的不可约表示和90个激发组态中的每个激发组态的不可约表示，从该90个激发组态中确定与BeH 2分子的参考态的不可约表示相同的激发组态。
还以图1所示的两个BeH 2分子的激发组态为例。如上所述，如图1中的b所示的BeH 2分子的单激发组态的不可约表示为B 2u，如图1中的c所示的BeH 2分子的双激发组态的不可约表示A g。可以看出，该单激发组态的不可约表示与BeH 2分子的参考态的不可约表示不同，该双激发组态的不可约表示与BeH 2分子的参考态的不可约表示相同。
最终，该90个激发组态中只有23个激发组态的不可约表示与该与BeH 2分子的参考态的不可约表示相同。
404，使用该23个激发组态生成第一量子线路。
利用激发组态生成量子线路的具体实现方式与目前利用激发组态生成量子线路的具体实现方式相同，为了简洁，在此就不再展开描述。
步骤401至步骤403可以由经典计算机或经典计算机中的部件(例如芯片或电路)实现。步骤404可以由量子计算机或者运行在经典计算机中的量子计算机模拟器实现。
图4所示的方法可以从与目标分子(即BeH 2分子)对应的多个激发组态中筛选出不可约表示相同的激发组态。利用筛选出的激发组态生成第一量子线路。这样可以减少用于生成第一量子线路的激发组态数目，从而减少量子线路的深度，减少量子门个数与层数，提高计算效率，降低资源消耗。为了便于描述，可以将图4所示的方法称为对称性约化方法。表1示出了目标分子为BeH 2分子时，不使用对称性约化方法和使用对称性约化方法确定的量子门(即单比特门和双比特门)数目和模拟耗时。
表1
Figure PCTCN2020129127-appb-000007
可以看出，在使用了如图4所示的对称性约化方法后，可以大幅降低量子门使用数量以及模拟耗时。
表2示出了目标分子为氦合氢离子(HeH +)时，不使用对称性约化方法和使用对称性约化方法确定的量子门(即单比特门和双比特门)数目。
表2
Figure PCTCN2020129127-appb-000008
表3示出了目标分子为水(H 2O)分子时，不使用对称性约化方法和使用对称性约化方法确定的量子门(即单比特门和双比特门)数目。
表3
Figure PCTCN2020129127-appb-000009
图5是根据本申请实施例提供的另一种生成量子线路的方法的示意性流程图。
501，确定BeH 2分子的参考态和与该参考态对应的N个激发组态。
BeH 2分子共包括6个电子。BeH 2分子的分子轨道包括七个轨道，其中三个轨道为占 据轨道(即有电子存在)，四个轨道为空轨道(即没有电子存在)。因此，BeH 2分子的单激发组态可以有12种，双激发组态共有78种。因此，BeH 2分子共有90个激发组态。换句话说，N的值为90。
502，确定BeH 2分子的参考态的能量和90个激发组态中的每个激发组态对参考态修正后的能量。
BeH 2分子的参考态有一个对应的初始化参数。利用该初始化参数和BeH 2分子的参考态，运行UCCSD-VQE得到的收敛后的能量就是BeH 2分子的参考态的能量。
类似的，该90个激发组态中的每个激发组态有一个对应的初始化参数。利用一个激发组态和该激发组态对应的初始化参数，运行UCCSD-VQE得到的收敛后的能量就是该激发组态对参考态修正后的能量。
503，分别获取90个激发组态中的每个激发组态对参考态修正后的能量和BeH 2分子的参考态的能量的差，得到90个能量差。
例如，假设E n表示90个激发组态中的第n个激发组态对参考态修正后能量，E R表示参考态的能量，n为大于或等于1且小于或等于90的正整数，则第n个激发组态对应的能量差为E n-E R。
504，根据该90个能量差和第一预设能量值，从该90个激发组态中确定出M个激发组态，其中该M个激发组态对应的能量差的绝对值大于或等于该第一预设能量值。
为了便于描述，以下将对应的能量差大于该第一预设能量值激发组态称为第一目标激发组态。
可选的，在一些实施例中，该根据该90个能量差和第一预设能量值，从该90个激发组态中确定出M个激发组态，包括：依次确定90个能量差中的每个能量差是否大于该第一预设能量值，若能量差大于该第一预设能量值，则与该能量差对应的激发组态为该第一目标激发组态。通过上述过程，可以从该90个激发组态中确定出M个目标激发组态。
可选的，在另一些实施例中，该根据90个能量差和该第一预设能量值，从该90个激发组态中确定出M个激发组态，包括：根据该90个能量差的绝对值由大到小的顺序，对90个激发组态进行排序，得到排序后的90个激发组态。排序后的90个激发组态中的第1个激发组态的对应的能量差的绝对值最大，第90个激发组态对应的能量差的绝对值最小。根据该90个能量差和该第一预设能量从排序后的90个激发组态中确定该M个激发组态，其中，该M个激发组态分别为排序后的90个激发组态中的第1个激发组态至第M个激发组态，排序后的90个激发组态中的第M+1个激发组态至第90个激发组态对应的能量差小于第一预设能量值。换句话说，可以从90个能量差中确定一个参考能量差，该参考能量差的绝对值大于或等于该第一预设能量值。该90个能量差中绝对值小于该参考能量差的绝对值的能量差的绝对值小于该第一预设能量值。该参考能量差对应的激发组态就是排序后的90个激发组态中的第M个激发组态。排名大于第M个激发组态的激发组态均为第一目标激发组态。
例如，排序后的90个激发组态中的第23个激发组态对应的能量差的绝对值大于该第一预设能量值，第24个激发组态对应的能量差的绝对值小于该第一预设能量值。这就意味着排序后的90个激发组态中的第1个激发组态至第23个激发组态中的任一个激发组态对应的能量差的绝对值大于或等于该第一预设能量值，第24个激发组态至第90个激发组 态中的任一个激发组态对应的能量差的绝对值小于该第一预设能量值。换句话说，在此情况下，可以从90个激发组态中确定出23个激发组态。为了便于描述，以下均假设M等于23。
505，使用该23个激发组态生成第一量子线路。
利用激发组态生成量子线路的具体实现方式与目前利用激发组态生成量子线路的具体实现方式相同，为了简洁，在此就不再展开描述。
步骤501，503和504可以由经典计算机实现。步骤505可以由量子计算机实现。步骤502可以由经典计算机和量子计算机联合实现。如上所述，激发组态对参考态修正后的能量和参考态的能量是通过运行UCCSD-VQE实现的。如图2所示，UCCSD-VQE中的部分操作是由量子计算机实现的，部分操作是由经典计算机实现的。
通过上述技术方案，可以减少用于确定量子线路的激发组态数目，从而减少量子线路的深度，减少量子门个数与层数，提高计算效率，降低资源消耗。
可选的，在一些实施例中，可以直接使用该第一量子线路作为最终用于UCCSD-VQE计算的量子线路。为了便于描述，以下将最终用于UCCSD-VQE计算的量子线路称为目标量子线路。
可选的，在另一些实施例中，可以先根据该第一量子线路进行UCCSD-VQE计算，得到第一分子基态能量值；确定第一分子基态能量值与参考分子基态能量值的差是否大于第二预设能量值。若第一分子基态能量值与参考分子基态能量值的差不大于该第二预设能量值，则表示基于第一量子线路进行UCCSD-VQE计算得到的最终结果的化学精度满足预设需求。在此情况下，该第一量子线路为该目标量子线路。若第一分子基态能量值与参考分子基态能量值的差大于该第二预设能量值，则表示基于第一量子线路进行UCCSD-VQE计算得到的最终结果的化学精度不能满足预设需求。在此情况下，可以继续从排序后的90个激发组态中挑选K个激发组态。K是一个预设的值，例如K可以是一个大于或等于1的数，且K与M的和小于或等于90。该K个激发组态是90个激发组态中除了用于生成第一量子线路的23个激发组态以外的K个激发组态。换句话说，该K个激发组态是排序后的90个激发组态中的第24个激发组态至第90个激发组态中的K个激发组态。该K个激发组态可以是这67个激发组态(即排序后的90个激发组态中的第24个激发组态至第90个激发组态)中排名最靠前的K个激发组态。在此情况下，可以利用23个激发组态以及该K个激发组态，确定第二量子线路。
例如，假设K的取值为2。在此情况下，可以根据排名后的90个激发组态中的第1个激发组态至第25个激发组态，确定该第二量子线路。
在确定了该第二量子线路后，还可以继续确定根据第二量子线路进行UCCSD-VQE计算得到的最终结果的化学精度是否满足预设需求。例如，可以根据该第二量子线路进行UCCSD-VQE计算，得到第二分子基态能量值；确定第二分子基态能量值与参考分子基态能量值的差是否大于第二预设能量值。若第二分子基态能量值与参考分子基态能量值的差不大于该第二预设能量值，则表示基于第二量子线路进行UCCSD-VQE计算得到的最终结果的化学精度满足预设需求。在此情况下，该第二量子线路为该目标量子线路。若第二分子基态能量值与参考分子基态能量值的差大于该第二预设能量值，则表示基于第二量子线路进行UCCSD-VQE计算得到的最终结果的化学精度不能满足预设需求。为了便于描述， 以下可以将第一分子基态能量值与参考分子基态能量值的差称为第一参考能量差，将第二分子基态能量值与参考分子基态能量值的差称为第二参考能量差。若第一参考能量差小于第二参考能量差，则表示确定第二量子线路使用的激发组态过多。在此情况下，可以使用比用于确定第一量子线路多且比用于确定第二量子线路少的激发组态，确定第三量子线路。例如，可以根据排名后的90个激发组态中的第1个激发组态至第24个激发组态，确定该第三量子线路，并继续根据该参考分子基态能量值确定第三量子线路是否可以作为目标量子线路。若第一参考能量差大于第二参考能量差，则表示还可以使用更多的激发组态确定量子线路。在此情况下，可以使用比用于确定第二量子线路更多的激发组态，确定第四量子线路。例如可以根据90个激发组态中的第1个激发组态至第28个激发组态，确定该第四量子线路，并继续根据该参考分子基态能量值确定第三量子线路是否可以作为目标量子线路。
通过上述技术方案，可以在减少量子线路的深度同时，保证最终确定的结果的精度满足需求。为了便于描述，以下将如图5所示的按照能量差选择用于确定量子线路的激发组态的方法称为能量排序优化法。
可选的，在一些实施例中，还可以结合对称性约化法和能量排序优化法，确定量子线路。
还以BeH 2分子为例。在一些实施例中，可以先使用对称性约化法，然后再使用能量排序优化法，确定该量子线路。例如，可以从90个激发组态中确定出23个激发组态，该23个激发组态中的每个激发组态的不可约表示与BeH 2分子的参考态的不可约表示相同。然后确定BeH 2分子的参考态的能量以及该23个激发组态中的每个激发组态对参考态修正后的能量。分别获取该23个激发组态中的每个激发组态对参考态修正后的能量和BeH 2分子的参考态的能量的差，得到23个能量差。根据该23个能量差和第一预设能量值，从该23个激发组态中确定出对应的能量差大于或等于第一预设能量值的激发组态。类似的，可以利用23能量差的绝对值，对23个激发组态进行排序，得到排序后的23个激发组态，排序后的23个激发组态中的第1个激发组态对应的能量差的绝对值最大，第23个激发组态对应的能量差的绝对值最小。假设该排序后的23个激发组态中的前15个激发组态对应的能量差大于或等于该第一预设阈值。在此情况下，可以根据该排序后的第1个激发组态至第15个激发组态，确定量子线路。若根据前15个激发组态确定的量子线路的精度不满足预设需求，则可以继续从第16至23个激发组态中选择排名靠前的一个或多个激发组态，根据该一个或多个激发组态和前15个激发组态，继续确定新的量子线路。
在一些实施例中，可以先使用能量排序优化法，然后再使用对称性约化法，确定该量子线路。例如，假设使用能量排序优化法确定了23个激发组态。然从该23个激发组态中确定出不可约表示与BeH 2分子的参考态的不可约表示相同的激发组态。假设该23个激发组态中的10个激发组态的不可约表示与BeH 2分子的不可约表示相同，那么可以使用该10个激发组态确定量子线路。若根据该10个激发组态确定的量子线路的精度不满足预设需求，则可以继续从排名第24至90个激发组态中选择排名靠前的一个或多个激发组态，然后从该一个或多个激发组态中选择与与BeH 2分子的参考态的不可约表示相同的激发组态。假设一个或多个激发组态中包括一个该与BeH 2分子的参考态的不可约表示相同的激发组态，那么可以根据该1个激发组态和该10个激发组态，继续确定新的量子线路。
图6是根据本申请实施例提供一种生成量子线路的方法的示意性流程图。
601，确定目标分子的参考态和与该参考态对应的N个激发组态，N为大于或等于1的正整数。
该目标分子可以是指分子，例如BeH 2分子，H 2O分子，也可以是指离子，例如HeH +。
602，根据该参考态的属性和该N个激发组态的属性，从该N个激发组态中确定M个激发组态，其中M为大于或等于1且小于或等于N的正整数
603，根据该M个激发组态，生成第一量子线路。
可选的，在一些实施例中，参考态的属性可以是指参考态的不可约表示，激发组态的属性可以是指激发组态的不可约表示。在此情况下，该根据该参考态的属性和该N个激发组态的属性，从该N个激发组态中确定M个激发组态，可以包括：确定该参考态的不可约表示和该N个激发组态中的每个激发组态的不可约表示；根据该参考态的不可约表示和该N个激发组态中的每个激发组态的不可约表示，从该N个激发组态中确定该M个激发组态，其中，该M个激发组态中的每个激发组态的不可约表示与该参考态的不可约表示相同。
参考态的不可约表示的确定方法和激发组态的不可约表示的确定方法可以参见上述实施例中的描述，为了简洁，在此就不再重复描述。
可选的，在一些实施例中，该确定该参考态的不可约表示和该N个激发组态中的每个激发组态的不可约表示，包括：根据群表和该目标分子的参考态的分子轨道信息，确定该参考态的不可约表示；根据该群表和该N个激发组态中的每个激发组态的分子轨道信息，确定该N个激发组态中的每个激发组态的不可约表示。利用群表，可以快速地确定激发组态和参考态的不可约表示。例如，BeH 2分子的参考态的不可约表示通过五次查表就可以得到。利用群表确定激发组态和参考态的不可约表示耗时低，实现简单。
可选的，在一些实施例中，该方法还可以包括：该根据该M个激发组态，生成第一量子线路，包括：确定该参考态的能量和该M个激发组态中每个激发组态对参考态修正后的能量；分别获取该M个激发组态中每个激发组态对参考态修正后的能量与该参考态的能量的差，以获得与该M个激发组态对应的M个能量差；根据该M个能量差的绝对值由大到小的顺序对该M个激发组态进行排序，得到排序后的M个激发组态；根据该M个能量差和第一预设能量值，从该排序后的M个激发组态中确定T个激发组态，其中，该T个激发组态分别为该排序后的M个激发组态中的第1个激发组态至第T个激发组态，该T个激发组态中的每个激发组态对应的能量差大于或等于该第一预设能量值，该排序后的M个激发组态中的第T+1个激发组态至第M个激发组态对应的能量差小于该第一预设能量值，T为大于或等于1且小于M的正整数；根据该T个激发组态，生成该第一量子线路。换句话说，上述技术方案是先使用对称性约化法筛选出不可约表示与参考态相同的M个激发组态，然后再对该M个激发组态使用能量排序优化法，确定最终用于确定第一量子线路的T个激发组态。
可选的，在一些实施例中，参考态的属性是指参考态的能量，激发组态的属性是指激发组态对参考态修正后的能量。在此情况下，该根据该参考态的属性和该N个激发组态的属性，从该N个激发组态中确定M个激发组态，包括：确定该参考态的能量和该N个激发组态中每个激发组态对参考态修正后的能量；分别获取该N个激发组态中每个激发组态 对参考态修正后的能量与该参考态的能量的差，以获得与该N个激发组态对应的N个能量差；根据该N个能量差和第一预设能量值，从该N个激发组态中确定该M个激发组态，其中，该M个激发组态中每个激发组态对应的能量差的绝对值大于或等于该第一预设能量值。
可选的，在一些实施例中，该根据N个能量差和第一预设能量值，从该N个激发组态中确定该M个激发组态，包括：根据该N个能量差的绝对值由大到小的顺序对该N个激发组态进行排序，得到排序后的N个激发组态；根据该N个能量差和该第一预设能量值，从该排序后的N个激发组态中确定该M个激发组态，其中，该M个激发组态分别为该排序后的N个激发组态中的第1个激发组态至第M个激发组态，该排序后的N个激发组态中的第M+1个激发组态至第N个激发组态对应的能量差的绝对值小于该第一预设能量值。
可选的，在另一些实施例中，可以依次将N个能量差中的每个能量差的绝对值与该第一预设能量值进行比较，若一个能量差的绝对值大于或等于该第一预设能量值，则与该能量差对应的激发组态属于该M个激发组态，若一个能量差的绝对值小于该第一预设能量值，则与该能量差对应的激发组态不属于该M个激发组态。
可选的，在一些实施例中，该方法还可以包括：根据该第一量子线路，计算第一分子基态能量值；确定该第一分子基态能量值与参考分子基态能量值的差大于第二预设能量值；根据该M个激发组态和该排序后的N个激发组态中的第M+1个激发组态至第M+K个激发组态，生成第二量子线路，其中K为大于或等于1的正整数且M与K的和小于或等于N。如果根据第二量子线路确定的第二分子基态能量值与参考分子基态能量值的差仍大于第二预设能量值，则可以继续按照排序后的N个激发组态，确定用于确定量子链路的激发组态。基于上述技术方案，可以使得确定出的量子线路可以使得UCCSD-VQE计算结果的化学精度满足预设需求。
图4至图6所示方法中所称的“根据23个(或者M个)激发组态，生成第一量子线路”的可以理解为“根据23个(或者M个)激发组态和参数
Figure PCTCN2020129127-appb-000010
生成含参量子线路”。换句话说，图4至图6所示的方法对图2所示方法中的步骤201和步骤202的几种不同的实现方式。在确定了第一量子线路后，可以继续按照图2所示的流程，继续按照UCCSD-VQE方法进行计算，具体实现方式可以参考图2，为了简洁，在此就不再赘述。
图7是根据本申请实施例提供一种计算机设备的示意性结构框图。如图7所示的计算机设备700可以包括第一处理模块701，第二处理模块702和第三处理模块703。
第一处理模块701，用于确定目标分子的参考态和与该参考态对应的N个激发组态，N为大于或等于1的正整数。
第二处理模块702，用于根据该参考态的属性和该N个激发组态的属性，从该N个激发组态中确定M个激发组态，其中M为大于或等于1且小于或等于N的正整数。
第三处理模块703，用于根据该M个激发组态，生成第一量子线路。
第一处理模块701、第二处理模块702和第三处理模块703的具体功能和有益效果可以参见上述方法实施例中的描述，为了简洁，在此不再重复描述。
第一处理模块701、第二处理模块702和第三处理模块703可以由处理器实现。
可选的，在一些实施例中，计算机设备700可以是一个经典计算机。在此情况下，第 二处理模块702可以结合量子计算机完成UCCSD-VQE计算以确定参考态的能量和该N个激发组态中的每个激发组态对参考态修正后的能量。例如，第二处理模块702可以用于利用将第一处理模块701确定的参考态和N个激发组态发送至量子计算机。该量子计算机可以用于基于接收到的激发组态或参考态，制备试探态并进行试探态测量，将测量数据发送至第二处理模块702。第二处理模块702根据接收到的测量数据计算相应的激发组态或参考态的能量。
可选的，在另一些实施例中，计算机设备700可以理解为一个由经典计算机和量子计算机组成的计算机系统。第一处理模块701和第三处理模块703可以是经典计算机中的处理器。第二处理模块702可以进一步去划分为第一处理子模块和第二处理子模块，第一处理子模块可以是量子计算机中的处理器，第二处理子模块可以是经典计算机中的处理器。第一处理子模块可以用于制备试探态和对试探态进行测量，并将测量数据发送至第二处理子模块。第二处理子模块可以根据接收到的测量数据计算能量。
图8是本申请实施例提供的一种经典计算机的结构框图。如图8所示的经典计算机800包括处理器801和存储器802。处理器801和存储器802之间通过内部连接通路互相通信，传递控制和/或数据信号，该存储器802用于存储计算机程序，该处理器801用于从该存储器802中调用并运行该计算机程序，以使得经典计算机800执行上述实施例中由经典计算机设备执行的各个步骤。
上述处理器801和存储器802可以合成一个处理装置，处理器801用于执行存储器802中存储的程序代码来实现上述方法实施例中经典计算机的功能。具体实现时，该存储器802也可以集成在处理器801中，或者独立于处理器801。
经典计算机800还可以包收发器803。收发器803用于与量子计算机进行通信。具体地，收发器803可以用于获取量子计算机对试探态进行测量得到的测量数据。收发器803还可以将更新后的参数
Figure PCTCN2020129127-appb-000011
发送至量子计算机。收发器803可以通过有线或无线通信的方式与量子计算机进行通信，本申请实施例对此并不进行限定。
本领域技术人员可以理解，除了如图8所示的处理器801、存储器802和收发器803以外，经典计算机800还可以包括其他未在图8中示出的装置，例如输入输出设备、电源、天线等。
应理解，该经典计算机800可对应于根据本申请实施例的方法中的经典计算机，该经典计算机800也可以是应用于经典计算机的芯片或组件。并且，该经典计算机800中的各模块实现上述方法实施例中的相应流程，具体地，该存储器802用于存储程序代码，使得处理器801在执行该程序代码时，控制该处理器801用于执行方法中经典计算机执行的步骤，各单元执行上述相应步骤的具体过程在方法中已经详细说明，为了简洁，在此不加赘述。
图9是本申请实施例提供的一种量子计算机的结构框图。如图9所示的量子计算机900包括量子处理器901和外围控制器902。经典计算机控制外围控制器件产生微波或者激光等控制信号，来操作在量子处理器上，实现对量子处理器的量子门操作和测量，以使得量子计算机900执行上述实施例中由量子计算机执行的各个步骤。
本申请实施例还提供一种计算机系统，该计算机系统可以由上述量子计算机和经典计算机组成。该计算机系统可以实现上述方法实施例中的相应流程。
本申请实施例还提供一种芯片，该芯片包括逻辑电路，该逻辑电路用于与输入/输出接口耦合，通过该输入/输出接口传输数据，以实现上述方法实施例中的相应流程。本申请实施例中的芯片可以是编程门阵列(field programmable gate array，FPGA)，可以是专用集成芯片(application specific integrated circuit，ASIC)，还可以是系统芯片(system on chip，SoC)，还可以是中央处理器(central processor unit，CPU)，还可以是网络处理器(network processor，NP)，还可以是数字信号处理电路(digital signal processor，DSP)，还可以是微控制器(micro controller unit，MCU)，还可以是可编程控制器(programmable logic device，PLD)、其他可编程逻辑器件、分立门或者晶体管逻辑器件、分立硬件组件，或其他集成芯片。
在实现过程中，上述方法的各步骤可以通过处理器中的硬件的集成逻辑电路或者软件形式的指令完成。结合本申请实施例所公开的方法的步骤可以直接体现为硬件处理器执行完成，或者用处理器中的硬件及软件模块组合执行完成。软件模块可以位于随机存储器，闪存、只读存储器，可编程只读存储器或者电可擦写可编程存储器、寄存器等本领域成熟的存储介质中。该存储介质位于存储器，处理器读取存储器中的信息，结合其硬件完成上述方法的步骤。为避免重复，这里不再详细描述。
应注意，本申请实施例中的处理器可以是一种集成电路芯片，具有信号的处理能力。在实现过程中，上述方法实施例的各步骤可以通过处理器中的硬件的集成逻辑电路或者软件形式的指令完成。通用处理器可以是微处理器或者该处理器也可以是任何常规的处理器等。结合本申请实施例所公开的方法的步骤可以直接体现为硬件译码处理器执行完成，或者用译码处理器中的硬件及软件模块组合执行完成。软件模块可以位于随机存储器，闪存、只读存储器，可编程只读存储器或者电可擦写可编程存储器、寄存器等本领域成熟的存储介质中。该存储介质位于存储器，处理器读取存储器中的信息，结合其硬件完成上述方法的步骤。
可以理解，本申请实施例中的存储器可以是易失性存储器或非易失性存储器，或可包括易失性和非易失性存储器两者。其中，非易失性存储器可以是只读存储器(read-only memory，ROM)、可编程只读存储器(programmable ROM，PROM)、可擦除可编程只读存储器(erasable PROM，EPROM)、电可擦除可编程只读存储器(electrically EPROM，EEPROM)或闪存。易失性存储器可以是随机存取存储器(random access memory，RAM)，其用作外部高速缓存。通过示例性但不是限制性说明，许多形式的RAM可用，例如静态随机存取存储器(static RAM，SRAM)、动态随机存取存储器(dynamic RAM，DRAM)、同步动态随机存取存储器(synchronous DRAM，SDRAM)、双倍数据速率同步动态随机存取存储器(double data rate SDRAM，DDR SDRAM)、增强型同步动态随机存取存储器(enhanced SDRAM，ESDRAM)、同步连接动态随机存取存储器(synchlink DRAM，SLDRAM)和直接内存总线随机存取存储器(direct rambus RAM，DR RAM)。应注意，本文描述的系统和方法的存储器旨在包括但不限于这些和任意其它适合类型的存储器。
根据本申请实施例提供的方法，本申请还提供一种计算机程序产品，该计算机程序产品包括：计算机程序代码，当该计算机程序代码在计算机上运行时，使得该计算机执行图4至图6所示实施例中任意一个实施例的方法。
根据本申请实施例提供的方法，本申请还提供一种计算机可读介质，该计算机可读介 质存储有程序代码，当该程序代码在计算机上运行时，使得该计算机执行图4至图6所示实施例中任意一个实施例的方法。
本领域普通技术人员可以意识到，结合本文中所公开的实施例描述的各示例的单元及算法步骤，能够以电子硬件、或者计算机软件和电子硬件的结合来实现。这些功能究竟以硬件还是软件方式来执行，取决于技术方案的特定应用和设计约束条件。专业技术人员可以对每个特定的应用来使用不同方法来实现所描述的功能，但是这种实现不应认为超出本申请的范围。
所属领域的技术人员可以清楚地了解到，为描述的方便和简洁，上述描述的系统、装置和单元的具体工作过程，可以参考前述方法实施例中的对应过程，在此不再赘述。
在本申请所提供的几个实施例中，应该理解到，所揭露的系统、装置和方法，可以通过其它的方式实现。例如，以上所描述的装置实施例仅仅是示意性的，例如，所述单元的划分，仅仅为一种逻辑功能划分，实际实现时可以有另外的划分方式，例如多个单元或组件可以结合或者可以集成到另一个系统，或一些特征可以忽略，或不执行。另一点，所显示或讨论的相互之间的耦合或直接耦合或通信连接可以是通过一些接口，装置或单元的间接耦合或通信连接，可以是电性，机械或其它的形式。
所述作为分离部件说明的单元可以是或者也可以不是物理上分开的，作为单元显示的部件可以是或者也可以不是物理单元，即可以位于一个地方，或者也可以分布到多个网络单元上。可以根据实际的需要选择其中的部分或者全部单元来实现本实施例方案的目的。
另外，在本申请各个实施例中的各功能单元可以集成在一个处理单元中，也可以是各个单元单独物理存在，也可以两个或两个以上单元集成在一个单元中。
所述功能如果以软件功能单元的形式实现并作为独立的产品销售或使用时，可以存储在一个计算机可读取存储介质中。基于这样的理解，本申请的技术方案本质上或者说对现有技术做出贡献的部分或者该技术方案的部分可以以软件产品的形式体现出来，该计算机软件产品存储在一个存储介质中，包括若干指令用以使得一台计算机设备(可以是个人计算机，服务器，或者网络设备等)执行本申请各个实施例所述方法的全部或部分步骤。而前述的存储介质包括：U盘、移动硬盘、只读存储器(Read-Only Memory，ROM)、随机存取存储器(Random Access Memory，RAM)、磁碟或者光盘等各种可以存储程序代码的介质。
以上所述，仅为本申请的具体实施方式，但本申请的保护范围并不局限于此，任何熟悉本技术领域的技术人员在本申请揭露的技术范围内，可轻易想到变化或替换，都应涵盖在本申请的保护范围之内。因此，本申请的保护范围应以所述权利要求的保护范围为准。

Claims (16)

  1. 一种生成量子线路的方法，其特征在于，包括：
    确定目标分子的参考态和与所述参考态对应的N个激发组态，N为大于或等于1的正整数；
    根据所述参考态的属性和所述N个激发组态的属性，从所述N个激发组态中确定M个激发组态，其中M为大于或等于1且小于或等于N的正整数；
    根据所述M个激发组态，生成第一量子线路。
  2. 如权利要求1所述的方法，其特征在于，根据所述参考态的属性和所述N个激发组态的属性，从所述N个激发组态中确定M个激发组态，包括：
    确定所述参考态的不可约表示和所述N个激发组态中的每个激发组态的不可约表示；
    根据所述参考态的不可约表示和所述N个激发组态中的每个激发组态的不可约表示，从所述N个激发组态中确定所述M个激发组态，其中，所述M个激发组态中的每个激发组态的不可约表示与所述参考态的不可约表示相同。
  3. 如权利要求2所述的方法，其特征在于，所述确定所述参考态的不可约表示和所述N个激发组态中的每个激发组态的不可约表示，包括：
    根据群表和所述目标分子的参考态的分子轨道信息，确定所述参考态的不可约表示；
    根据所述群表和所述N个激发组态中的每个激发组态的分子轨道信息，确定所述N个激发组态中的每个激发组态的不可约表示。
  4. 如权利要求2或3所述的方法，其特征在于，所述根据所述M个激发组态，生成第一量子线路，包括：
    确定所述参考态的能量和所述M个激发组态中每个激发组态对所述参考态修正后的能量；
    分别获取所述M个激发组态中每个激发组态对所述参考态修正后的能量与所述参考态的能量的差，以获得与所述M个激发组态对应的M个能量差；
    根据所述M个能量差的绝对值由大到小的顺序对所述M个激发组态进行排序，得到排序后的M个激发组态；
    根据所述M个能量差和第一预设能量值，从所述排序后的M个激发组态中确定T个激发组态，其中，所述T个激发组态分别为所述排序后的M个激发组态中的第1个激发组态至第T个激发组态，所述T个激发组态中的每个激发组态对应的能量差的绝对值大于或等于所述第一预设能量值，所述排序后的M个激发组态中的第T+1个激发组态至第M个激发组态对应的能量差的绝对值小于所述第一预设能量值，T为大于或等于1且小于M的正整数；
    根据所述T个激发组态，生成所述第一量子线路。
  5. 如权利要求1所述的方法，其特征在于，所述根据所述参考态的属性和所述N个激发组态的属性，从所述N个激发组态中确定M个激发组态，包括：
    确定所述参考态的能量和所述N个激发组态中每个激发组态对所述参考态修正后的能量；
    分别获取所述N个激发组态中每个激发组态对所述参考态修正后的能量与所述参考态的能量的差，以获得与所述N个激发组态对应的N个能量差；
    根据所述N个能量差和第一预设能量值，从所述N个激发组态中确定所述M个激发组态，其中，所述M个激发组态中每个激发组态对应的的能量差的绝对值大于或等于所述第一预设能量值。
  6. 如权利要求5所述的方法，其特征在于，所述根据N个能量差和第一预设能量值，从所述N个激发组态中确定所述M个激发组态，包括：
    根据所述N个能量差的绝对值由大到小的顺序对所述N个激发组态进行排序，得到排序后的N个激发组态；
    根据所述N个能量差的绝对值和所述第一预设能量值，从所述排序后的N个激发组态中确定所述M个激发组态，其中，所述M个激发组态分别为所述排序后的N个激发组态中的第1个激发组态至第M个激发组态，所述排序后的N个激发组态中的第M+1个激发组态至第N个激发组态对应的能量差的绝对值小于所述第一预设能量值。
  7. 如权利要求6所述的方法，其特征在于，所述方法还包括：
    根据所述第一量子线路，计算第一分子基态能量值；
    确定所述第一分子基态能量值与参考分子基态能量值的差大于第二预设能量值；
    根据所述M个激发组态和所述排序后的N个激发组态中的第M+1个激发组态至第M+K个激发组态，生成第二量子线路，其中K为大于或等于1的正整数且M与K的和小于或等于N。
  8. 一种计算机设备，其特征在于，包括：
    第一处理模块，用于确定目标分子的参考态和与所述参考态对应的N个激发组态，N为大于或等于1的正整数；
    第二处理模块，用于根据所述参考态的属性和所述N个激发组态的属性，从所述N个激发组态中确定M个激发组态，其中M为大于或等于1且小于或等于N的正整数；
    第三处理模块，用于根据所述M个激发组态，生成第一量子线路。
  9. 如权利要求8所述的计算机设备，其特征在于，所述第二处理模块，具体用于：
    确定所述参考态的不可约表示和所述N个激发组态中的每个激发组态的不可约表示；
    根据所述参考态的不可约表示和所述N个激发组态中的每个激发组态的不可约表示，从所述N个激发组态中确定所述M个激发组态，其中，所述M个激发组态中的每个激发组态的不可约表示与所述参考态的不可约表示相同。
  10. 如权利要求8所述的计算机设备，其特征在于，所述第二处理模块，具体用于：
    根据群表和所述目标分子的参考态的分子轨道信息，确定所述参考态的不可约表示；
    根据所述群表和所述N个激发组态中的每个激发组态的分子轨道信息，确定所述N个激发组态中的每个激发组态的不可约表示。
  11. 如权利要求9或10所述的计算机设备，其特征在于，所述第三处理模块，具体用于：
    确定所述参考态的能量和所述M个激发组态中每个激发组态对所述参考态修正后的能量；
    分别获取所述M个激发组态中每个激发组态对所述参考态修正后的能量与所述参考态的能量的差，以获得与所述M个激发组态对应的M个能量差；
    根据所述M个能量差的绝对值由大到小的顺序对所述M个激发组态进行排序，得到 排序后的M个激发组态；
    根据所述M个能量差和第一预设能量值，从所述排序后的M个激发组态中确定T个激发组态，其中，所述T个激发组态分别为所述排序后的M个激发组态中的第1个激发组态至第T个激发组态，所述T个激发组态中的每个激发组态对应的能量差的绝对值大于或等于所述第一预设能量值，所述排序后的M个激发组态中的第T+1个激发组态至第M个激发组态对应的能量差的绝对值小于所述第一预设能量值，T为大于或等于1且小于M的正整数；
    根据所述T个激发组态，生成所述第一量子线路。
  12. 如权利要求8所述的计算机设备，其特征在于，所述第二处理模块，具体用于：确定所述参考态的能量和所述N个激发组态中每个激发组态对所述参考态修正后的能量；
    分别获取所述N个激发组态中每个激发组态对所述参考态修正后的能量与所述参考态的能量的差，以获得与所述N个激发组态对应的N个能量差；
    根据所述N个能量差和第一预设能量值，从所述N个激发组态中确定所述M个激发组态，其中，所述M个激发组态中每个激发组态对应的能量差的绝对值大于或等于所述第一预设能量值。
  13. 如权利要求12所述的计算机设备，其特征在于，所述第二处理模块，具体用于：根据所述N个能量差的绝对值由大到小的顺序对所述N个激发组态进行排序，得到排序后的N个激发组态；
    根据所述N个能量差的绝对值和所述第一预设能量值，从所述排序后的N个激发组态中确定所述M个激发组态，其中，所述M个激发组态分别为所述排序后的N个激发组态中的第1个激发组态至第M个激发组态，所述排序后的N个激发组态中的第M+1个激发组态至第N个激发组态对应的能量差的绝对值小于所述第一预设能量值。
  14. 如权利要求13所述的计算机设备，其特征在于，所述第三处理模块，还用于：
    根据所述第一量子线路，计算第一分子基态能量值；
    确定所述第一分子基态能量值与参考分子基态能量值的差大于第二预设能量值；
    根据所述M个激发组态和所述排序后的N个激发组态中的第M+1个激发组态至第M+K个激发组态，生成第二量子线路，其中K为大于或等于1的正整数且M与K的和小于或等于N。
  15. 一种芯片，其特征在于，包括：逻辑电路，所述逻辑电路用于与输入/输出接口耦合，通过所述输入/输出接口传输数据，以执行如权利要求1-7中任一项所述的方法。
  16. 一种计算机可读介质，其特征在于，所述计算机可读介质存储有程序代码，当所述计算机程序代码在计算机上运行时，使得计算机执行如权利要求1-7中任一项所述的方法。
PCT/CN2020/129127 2019-11-15 2020-11-16 生成量子线路的方法和相关设备 WO2021093888A1 (zh)

Priority Applications (1)

Application Number Priority Date Filing Date Title
US17/744,984 US20220269967A1 (en) 2019-11-15 2022-05-16 Quantum Circuit Generation Method and Related Device

Applications Claiming Priority (2)

Application Number Priority Date Filing Date Title
CN201911119363.6A CN112819167A (zh) 2019-11-15 2019-11-15 生成量子线路的方法和相关设备
CN201911119363.6 2019-11-15

Related Child Applications (1)

Application Number Title Priority Date Filing Date
US17/744,984 Continuation US20220269967A1 (en) 2019-11-15 2022-05-16 Quantum Circuit Generation Method and Related Device

Publications (1)

Publication Number Publication Date
WO2021093888A1 true WO2021093888A1 (zh) 2021-05-20

Family

ID=75851585

Family Applications (1)

Application Number Title Priority Date Filing Date
PCT/CN2020/129127 WO2021093888A1 (zh) 2019-11-15 2020-11-16 生成量子线路的方法和相关设备

Country Status (3)

Country Link
US (1) US20220269967A1 (zh)
CN (1) CN112819167A (zh)
WO (1) WO2021093888A1 (zh)

Families Citing this family (3)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US20220147667A1 (en) * 2020-11-06 2022-05-12 International Business Machines Corporation Generalization of a quantum imaginary time evolution process and simulation by tensor networks
EP4328808A1 (en) * 2021-05-28 2024-02-28 Origin Quantum Computing Technology (Hefei) Co., Ltd Method and apparatus for constructing quantum circuit corresponding to linear function
CN113935491B (zh) * 2021-10-20 2022-08-23 腾讯科技（深圳）有限公司 量子体系的本征态获取方法、装置、设备、介质及产品

Citations (6)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
CN101246378A (zh) * 2007-02-14 2008-08-20 株式会社东芝 量子计算机以及量子计算方法
WO2014053408A1 (de) * 2012-10-02 2014-04-10 Bayer Materialscience Ag Auswahlverfahren für photoinitiatorsysteme
CN106529681A (zh) * 2016-10-28 2017-03-22 章美前 一种量子计算机
CN109438519A (zh) * 2018-11-26 2019-03-08 四川大学 基于分子设计的Ir(bt)2(acac)环金属配体的绿光材料和橙光材料的制备方法
CN110188885A (zh) * 2019-06-28 2019-08-30 合肥本源量子计算科技有限责任公司 一种量子计算模拟方法、装置、存储介质和电子装置
CN110322935A (zh) * 2019-06-24 2019-10-11 南京邮电大学 一种定量区分双极主体材料及热活化延迟荧光材料的方法

Family Cites Families (1)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US20220164501A1 (en) * 2020-11-20 2022-05-26 Nosanow & Nutt, LLC Quantum mechanics instruction production systems, methods, and applications thereof

Patent Citations (6)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
CN101246378A (zh) * 2007-02-14 2008-08-20 株式会社东芝 量子计算机以及量子计算方法
WO2014053408A1 (de) * 2012-10-02 2014-04-10 Bayer Materialscience Ag Auswahlverfahren für photoinitiatorsysteme
CN106529681A (zh) * 2016-10-28 2017-03-22 章美前 一种量子计算机
CN109438519A (zh) * 2018-11-26 2019-03-08 四川大学 基于分子设计的Ir(bt)2(acac)环金属配体的绿光材料和橙光材料的制备方法
CN110322935A (zh) * 2019-06-24 2019-10-11 南京邮电大学 一种定量区分双极主体材料及热活化延迟荧光材料的方法
CN110188885A (zh) * 2019-06-28 2019-08-30 合肥本源量子计算科技有限责任公司 一种量子计算模拟方法、装置、存储介质和电子装置

Also Published As

Publication number Publication date
US20220269967A1 (en) 2022-08-25
CN112819167A (zh) 2021-05-18

Similar Documents

Publication Publication Date Title
WO2021093888A1 (zh) 生成量子线路的方法和相关设备
WO2022257316A1 (zh) 量子体系基态能量估计方法及系统
Zhai et al. Low communication high performance ab initio density matrix renormalization group algorithms
US10332023B2 (en) Hardware-efficient variational quantum eigenvalue solver for quantum computing machines
WO2020151129A1 (zh) 量子机器学习框架构建方法、装置、量子计算机及计算机存储介质
Booth et al. Linear-scaling and parallelisable algorithms for stochastic quantum chemistry
CN113496285B (zh) 基于量子电路的数据处理方法及装置、电子设备和介质
US20230020166A1 (en) Efficient quantum chemistry simulation using gate-based qubit quantum devices
Lolur et al. Benchmarking the variational quantum eigensolver through simulation of the ground state energy of prebiotic molecules on high-performance computers
Ding et al. Exact synthesis of nearest neighbor compliant quantum circuits in 2-D architecture and its application to large-scale circuits
Gao et al. Solving DC power flow problems using quantum and hybrid algorithms
US20230020389A1 (en) Executing a Quantum Logic Circuit on Multiple Processing Nodes
CN115244549A (zh) 用于量子化学的量子计算机上资源优化的费米子局部模拟的方法和设备
Gao et al. Counting triangles in power-law uniform random graphs
Pan et al. Wide angular sweeping of dynamic electromagnetic responses from large targets by MPI parallel skeletonization
US20240169248A1 (en) System and method for error correction in quantum computing
Watson et al. Quantum Algorithms for Simulating Nuclear Effective Field Theories
Emmart et al. Computing the smallest eigenvalue of large ill-conditioned Hankel matrices
Feniou et al. Sparse quantum state preparation for strongly correlated systems
Sun et al. A synthesis methodology for hybrid custom instruction and coprocessor generation for extensible processors
CN115101140B (zh) 确定分子的基态特征的方法、设备及存储介质
CN114519429B (zh) 获取目标体系的可观测量的方法、装置及介质
US20220374751A1 (en) Benchmarking protocol for quantum gates
Jiao et al. Expected improvement of constraint violation for expensive constrained optimization
CN114512193A (zh) 基于自旋对称性和等同粒子特性制备体系试验态的方法

Legal Events

Date Code Title Description
121 Ep: the epo has been informed by wipo that ep was designated in this application

Ref document number: 20886326

Country of ref document: EP

Kind code of ref document: A1

NENP Non-entry into the national phase

Ref country code: DE

122 Ep: pct application non-entry in european phase

Ref document number: 20886326

Country of ref document: EP

Kind code of ref document: A1