CN114492814B - Method, device and medium for calculating energy of simulation target system based on quanta - Google Patents
Method, device and medium for calculating energy of simulation target system based on quanta Download PDFInfo
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Abstract
The invention discloses a method, a device and a medium for simulating target system energy based on quantum computation, wherein the method comprises the following steps: the method comprises the steps of obtaining quantum circuits corresponding to each sub-item energy of a Hamiltonian volume of a target system to be simulated in quantum chemical simulation, determining the number of distributed processors to be called according to the number of the quantum circuits corresponding to each sub-item energy of the Hamiltonian volume, loading the quantum circuits corresponding to each sub-item energy of the Hamiltonian volume by using the distributed processors to be called after receiving a call request for the distributed processors, measuring the sub-item energy of the Hamiltonian volume through the distributed processors to obtain measurement results, and finally merging and outputting the measurement results of each distributed processor to obtain the distributed measurement results serving as the energy of the target system to be simulated, wherein the obtained distributed measurement results can provide support for the realization of calculating the energy of the target system, improve the calculation speed, reduce the depth of the quantum circuits and promote the further development of quantum chemical simulation application.
Description
Technical Field
The invention belongs to the technical field of quantum computing, and particularly relates to a method, a device and a medium for simulating target system energy based on quantum computing.
Background
The quantum computer is a kind of physical device which performs high-speed mathematical and logical operation, stores and processes quantum information according to the law of quantum mechanics. When a device processes and calculates quantum information and operates on a quantum algorithm, the device is a quantum computer. Quantum computers are a key technology under investigation because of their ability to handle mathematical problems more efficiently than ordinary computers, for example, to accelerate the time to crack RSA keys from hundreds of years to hours.
The quantum computing simulation is a simulation computation which simulates and follows the law of quantum mechanics by means of numerical computation and computer science, and is taken as a simulation program, and the high-speed computing capability of a computer is utilized to characterize the space-time evolution of the quantum state according to the basic law of quantum bits of the quantum mechanics.
Along with the continuous perfection of quantum chemistry theory, computational chemistry has become an important tool for chemical workers to explain experimental phenomena, predict experimental results and guide experimental design, and has wide application in the aspects of drug synthesis, catalyst preparation and the like. However, for some macromolecules or more complex systems, the traditional calculation thought can greatly increase the calculation amount, but in the face of the related huge calculation amount, the common computer has limited capabilities in terms of calculation precision, calculation size and the like, so that the development of quantum chemistry is limited to a certain extent, and the application of a user to the simulation of a quantum chemistry system is not strong, so that the further expansion of the application of quantum chemistry simulation is influenced.
Disclosure of Invention
The invention aims to provide a method, a device and a medium for simulating target system energy based on quantum computation, which solve the defects in the prior art, can provide support for realizing the target system energy based on quantum chemical simulation, improve the computation speed, reduce the depth of a quantum circuit and promote the further development of quantum chemical simulation application.
One embodiment of the present application provides a method for simulating target system energy based on quantum computing, applied to a distributed computing cluster, the distributed computing cluster including a main server and a plurality of distributed processors communicatively connected with the main server, the method comprising:
obtaining a quantum circuit corresponding to each subitem energy of a target system to be simulated, wherein the quantum circuit comprises Hamiltonian quantity of the target system to be simulated in quantum chemical simulation;
determining the number of the distributed processors to be called according to the number of quantum circuits corresponding to the energy of each subitem of the Hamiltonian;
after receiving a call request for the distributed processor, loading quantum circuits corresponding to the energy of each sub-item of the Hamiltonian volume by using the distributed processor to be called, and measuring the energy of each sub-item of the Hamiltonian volume by using the distributed processor to obtain a measurement result, wherein each distributed processor is used for simultaneously executing at least one calculation task, and the one calculation task corresponds to one Hamiltonian quantum item energy one by one;
And combining and outputting the measurement results of each distributed processor, wherein the obtained distributed measurement results are used as the energy of the target system to be simulated.
Optionally, the obtaining a quantum circuit corresponding to each sub-item energy of the hamiltonian of the target system to be simulated in the quantum chemical simulation includes:
acquiring the fermi Ha Midu quantity corresponding to the target system, and converting the fermi hamiltonian quantity corresponding to the target system into the Brix hamiltonian quantity of the target system according to the selected mapping mode;
and constructing a quantum circuit corresponding to the energy of each sub-item of the Hamiltonian of the target system according to each sub-item of the Hamiltonian of the target system.
Optionally, the constructing a quantum circuit corresponding to each sub-item energy of the Hamiltonian amount of the target system includes:
acquiring a test state and a group of quantum bits of a target system to be simulated;
and constructing a quantum circuit corresponding to the energy of each sub-item of the Hamiltonian of the target system according to each sub-item of the Hamiltonian decomposition of the Brightness and the experimental state of the target system.
Optionally, the obtaining the test state of the target system to be simulated includes:
acquiring a Hartree Fock state of a target system to be simulated according to the electron number and the orbit information of the target system;
And acquiring a test state of the target system to be simulated according to the Hartree Fock state of the target system.
Optionally, the obtaining the test state of the target system to be simulated according to the Hartree Fock state of the target system includes:
according to a pre-selected design mode, evolving the Hartree Fock state of the target system and calculating a cluster operator of the Fermi form of the target system;
transforming the cluster operators in the Fermi form of the target system into the cluster operators in the form of a Brix operator according to the selected mapping mode;
and decomposing the cluster operators in the form of the bubble operator into corresponding unitary operator forms and evolving to obtain evolved quantum states serving as test states of a target system to be simulated.
Optionally, the design mode includes a single excitation coupling cluster or a single-double excitation coupling cluster; wherein, when the proposed mode is a uniexcitation coupling cluster, the cluster operator of the fermi form of the target system comprises a uniexcitation term number;
when the proposed mode is a single-double excitation coupled cluster, the fermi form cluster operator of the target system includes a single-excitation term number and a double-excitation term number.
Optionally, the mapping mode is one of Jordan-Wigner transformation, party transformation, bravyi-Kitaev transformation and segmentParty transformation.
Yet another embodiment of the present application provides an apparatus for quantum-based computation of simulated target system energy, the apparatus comprising:
the acquisition module is used for acquiring quantum circuits corresponding to the energy of each subitem of the Hamiltonian volume of the target system to be simulated in quantum chemical simulation;
the determining module is used for determining the number of the distributed processors to be called according to the number of quantum circuits corresponding to the energy of each subitem of the Hamiltonian;
the measuring module is used for loading quantum circuits corresponding to the Hamiltonian quantum energy by using the distributed processors to be called after receiving a call request for the distributed processors, and measuring the Hamiltonian quantum energy by the distributed processors to obtain a measuring result, wherein each distributed processor is used for simultaneously executing at least one calculation task, and the calculation task corresponds to one Hamiltonian quantum energy one by one;
and the output module is used for merging and outputting the measurement results of each distributed processor, and the obtained distributed measurement results are used as the energy of the target system to be simulated.
Optionally, the acquiring module includes:
The first obtaining unit is used for obtaining the fermi seed Ha Midu quantity corresponding to the target system, and converting the fermi seed hamiltonian quantity corresponding to the target system into the Bridginess hamiltonian quantity of the target system according to the selected mapping mode;
the first construction unit is used for constructing a quantum circuit corresponding to the energy of each sub-item of the Hamiltonian of the target system according to each sub-item of the Hamiltonian decomposition of the target system.
Optionally, the first building unit includes:
the second acquisition unit is used for acquiring the test state and a group of quantum bits of the target system to be simulated;
the second construction unit is used for constructing a quantum circuit corresponding to the energy of each sub-item of the Hamiltonian of the target system according to each sub-item of the Hamiltonian decomposition of the Brightness of the Brillouin and the test state of the target system.
Optionally, the second obtaining unit includes:
the third acquisition unit is used for acquiring the Hartree Fock state of the target system according to the electron number and the orbit information of the target system to be simulated;
and the fourth acquisition unit is used for acquiring the test state of the target system to be simulated according to the Hartree Fock state of the target system.
Optionally, the fourth obtaining unit includes:
The evolution unit is used for evolving the Hartree Fock state of the target system according to a pre-selected design mode and calculating a cluster operator in the Fermi form of the target system;
a transformation unit, configured to transform the cluster operators in the fermi form of the target system into cluster operators in the form of a brix operator according to the selected mapping manner;
and the decomposition unit is used for decomposing the cluster operator in the form of the bubble operator into a corresponding unitary operator form and evolving to obtain an evolved quantum state serving as a test state of the target system to be simulated.
An embodiment of the present application provides a storage medium having a computer program stored therein, wherein the computer program is configured to perform, when run, the method of any of the above.
An embodiment of the application provides an electronic device comprising a memory having a computer program stored therein and a processor arranged to run the computer program to perform the method of any of the above.
Compared with the prior art, the method comprises the steps of firstly obtaining quantum circuits corresponding to each sub-item energy of the Hamiltonian volume of a target system to be simulated in quantum chemical simulation, determining the number of distributed processors to be called according to the number of the quantum circuits corresponding to each sub-item energy of the Hamiltonian volume, after receiving a call request for the distributed processors, loading the quantum circuits corresponding to each sub-item energy of the Hamiltonian volume by using the distributed processors to be called, measuring the energy of each sub-item of the Hamiltonian volume through the distributed processors to obtain measurement results, finally merging and outputting the measurement results of each distributed processor to obtain the distributed measurement results serving as the energy of the target system to be simulated, and the method can provide support for the realization of the energy of the target system to be simulated in quantum chemical simulation, improve the calculation speed, reduce the depth of the quantum circuits and promote the further development of quantum chemical simulation application.
Drawings
FIG. 1 is a hardware block diagram of a computer terminal according to a method for calculating energy of a simulation target system based on quanta according to an embodiment of the present invention;
FIG. 2 is a schematic flow chart of a method for simulating target system energy based on quantum computation according to an embodiment of the present invention;
fig. 3 is a schematic diagram of a quantum circuit structure corresponding to a design manner according to an embodiment of the present invention;
FIG. 4 is a schematic diagram of a quantum circuit for generating a hydrogen molecule test state according to a bubble operator form cluster operator according to an embodiment of the present invention;
fig. 5 is a schematic circuit diagram corresponding to energy of each sub-item for measuring the molecular bubble lihamiltonian of hydrogen according to an embodiment of the present invention;
FIG. 6 shows a hydrogen molecular bubble Hamiltonian quantum energy E according to an embodiment of the present invention 1 A corresponding quantum circuit schematic;
fig. 7 is a schematic diagram of a quantum circuit corresponding to all sub-term energies of a hydrogen molecular hamiltonian according to an embodiment of the present invention;
FIG. 8 is a schematic flow chart of the distributed calculation of the energy of each sub-term of the Hamiltonian hydrogen molecule according to the embodiment of the present invention;
fig. 9 is a schematic structural diagram of an energy device for simulating a target system based on quantum computation according to an embodiment of the present invention.
Detailed Description
The embodiments described below by referring to the drawings are illustrative only and are not to be construed as limiting the invention.
The embodiment of the invention firstly provides a method for simulating target system energy based on quantum computation, which can be applied to electronic equipment such as computer terminals, in particular to common computers, quantum computers and the like.
The following describes the operation of the computer terminal in detail by taking it as an example. Fig. 1 is a hardware structure block diagram of a computer terminal according to a method for calculating energy of a simulation target system based on quanta according to an embodiment of the present invention. As shown in fig. 1, the computer terminal may include one or more (only one is shown in fig. 1) processors 102 (the processor 102 may include, but is not limited to, a microprocessor MCU or a processing device such as a programmable logic device FPGA) and a memory 104 for storing data, and optionally, a transmission device 106 for communication functions and an input-output device 108. It will be appreciated by those skilled in the art that the configuration shown in fig. 1 is merely illustrative and is not intended to limit the configuration of the computer terminal described above. For example, the computer terminal may also include more or fewer components than shown in FIG. 1, or have a different configuration than shown in FIG. 1.
The memory 104 may be used to store software programs and modules of application software, such as program instructions/modules corresponding to the method for simulating target system energy based on quantum computation in the embodiments of the present application, and the processor 102 executes the software programs and modules stored in the memory 104 to perform various functional applications and data processing, i.e. implement the above-mentioned method. Memory 104 may include high-speed random access memory, and may also include non-volatile memory, such as one or more magnetic storage devices, flash memory, or other non-volatile solid-state memory. In some examples, the memory 104 may further include memory remotely located relative to the processor 102, which may be connected to the computer terminal via a network. Examples of such networks include, but are not limited to, the internet, intranets, local area networks, mobile communication networks, and combinations thereof.
The transmission means 106 is arranged to receive or transmit data via a network. Specific examples of the network described above may include a wireless network provided by a communication provider of a computer terminal. In one example, the transmission device 106 includes a network adapter (Network Interface Controller, NIC) that can connect to other network devices through a base station to communicate with the internet. In one example, the transmission device 106 may be a Radio Frequency (RF) module for communicating with the internet wirelessly.
It should be noted that a real quantum computer is a hybrid structure, which includes two major parts: part of the computers are classical computers and are responsible for performing classical computation and control; the other part is quantum equipment, which is responsible for running quantum programs so as to realize quantum computation. The quantum program is a series of instruction sequences written by a quantum language such as the qlunes language and capable of running on a quantum computer, so that the support of quantum logic gate operation is realized, and finally, quantum computing is realized. Specifically, the quantum program is a series of instruction sequences for operating the quantum logic gate according to a certain time sequence.
In practical applications, quantum computing simulations are often required to verify quantum algorithms, quantum applications, etc., due to the development of quantum device hardware. Quantum computing simulation is a process of realizing simulated operation of a quantum program corresponding to a specific problem by means of a virtual architecture (namely a quantum virtual machine) built by resources of a common computer. In general, it is necessary to construct a quantum program corresponding to a specific problem. The quantum program, namely the program for representing the quantum bit and the evolution thereof written in the classical language, wherein the quantum bit, the quantum logic gate and the like related to quantum computation are all represented by corresponding classical codes.
Quantum circuits, which are one embodiment of quantum programs, also weigh sub-logic circuits, are the most commonly used general quantum computing models, representing circuits that operate on qubits under an abstract concept, the composition of which includes qubits, circuits (timelines), and various quantum logic gates, and finally the results often need to be read out by quantum measurement operations.
Unlike conventional circuits, which are connected by metal lines to carry voltage or current signals, in a quantum circuit, the circuit can be seen as being connected by time, i.e., the state of the qubit naturally evolves over time, as indicated by the hamiltonian operator, during which it is operated until a logic gate is encountered.
One quantum program is corresponding to one total quantum circuit, and the quantum program refers to the total quantum circuit, wherein the total number of quantum bits in the total quantum circuit is the same as the total number of quantum bits of the quantum program. It can be understood that: one quantum program may consist of a quantum circuit, a measurement operation for the quantum bits in the quantum circuit, a register to hold the measurement results, and a control flow node (jump instruction), and one quantum circuit may contain several tens to hundreds or even thousands of quantum logic gate operations. The execution process of the quantum program is a process of executing all quantum logic gates according to a certain time sequence. Note that the timing is the time sequence in which a single quantum logic gate is executed.
It should be noted that in classical computation, the most basic unit is a bit, and the most basic control mode is a logic gate, and the purpose of the control circuit can be achieved by a combination of logic gates. Similarly, the way in which the qubits are handled is a quantum logic gate. Quantum logic gates are used, which are the basis for forming quantum circuits, and include single-bit quantum logic gates, such as Hadamard gates (H gates, ada Ma Men), bery-X gates (X gates), bery-Y gates (Y gates), bery-Z gates (Z gates), RX gates, RY gates, RZ gates, and the like; multi-bit quantum logic gates such as CNOT gates, CR gates, iSWAP gates, toffoli gates, and the like. Quantum logic gates are typically represented using unitary matrices, which are not only in matrix form, but also an operation and transformation. The effect of a general quantum logic gate on a quantum state is calculated by multiplying the unitary matrix by the matrix corresponding to the right vector of the quantum state.
The quantum states, i.e. the logic states of the qubits, are represented in the quantum algorithm (or weighing sub-program) in binary, e.g. a group of qubits q0, q1, q2, representing the 0-th, 1-th, 2-th qubits, ordered from high to low as q2q1q0, the quantum states corresponding to the group of qubits being a superposition of the eigenstates corresponding to the group of qubits, the eigenstates corresponding to the group of qubits having a total number of 2 qubits to the power of 8 eigenstates (determined state): the bits of each eigenstate are corresponding to the qubits, i 000>, i001 >, i010 >, i011 >, i100 >, i101 >, i110 >, i111 >, for example, the bits of 000 correspond to q2q1q0 from high to low in the state of i 000> and are dirac symbols.
Described in terms of a single qubit, the logic state of the single qubitMay be at |0>State, |1>State, |0>State sum |1>The superimposed state (uncertain state) of states, which can be expressed in particular as +.>Where c and d are complex numbers representing the quantum state amplitude (probability amplitude), the square of the amplitude modulus |c| 2 And |d| 2 Respectively represent |0>State, |1>Probability of state, |c| 2 +|d| 2 =1. In short, a quantum state is an superposition of eigenstates, when the probability of the other eigenstates is 0, i.e. in a uniquely defined eigenstate.
Theoretical explanations of energy and properties of molecules and materials at the atomic level have long been considered one of the most direct applications of quantum computing, which has received great attention as a new computing paradigm. Compared to classical computation, the computational power of quantum computation increases exponentially with the number of qubits. With the continued development, breakthrough progress has been made in many areas, including pharmaceutical, photovoltaic, aviation, electronic and energy generation, and the like. One of the most likely applications of quantum computers is analog quantum systems, where molecules are the quantum systems commonly found in nature, and computing the energy of a molecular system is one of the main targets of quantum chemistry.
The idea of distributed computing is now well-known in our life, and for the explanation of "distributed computing" it is generally described as a framework of digital computing that utilizes processors or computers to solve pending computing tasks. Although these processors or computers are physically separate, they cooperate closely in a distributed effort, and small processors and desktop computers for personal use can be integrated in addition to the high performance supercomputers or computers for scientific researchers. In short, distributed computing is a combination of task allocation and coordinated interactions with the goal of making task management as efficient as possible and finding a practically flexible solution. In distributed computing, the computation begins with a special problem-solving strategy, a single problem is split, each part is processed by a computing unit, and distributed application processing operations running on all processors in the computer network are performed.
The application introduces the thought of distributed computation into quantum chemical simulation to calculate the energy of a target system, so as to reduce the calculation time and optimize the quantum circuit.
Referring to fig. 2, fig. 2 is a schematic flow chart of a method for simulating target system energy based on quantum computation according to an embodiment of the present invention.
The present embodiment provides an embodiment of a method for simulating target system energy based on quantum computing, the method is applied to a distributed computing cluster, the distributed computing cluster includes a main server and a plurality of distributed processors communicatively connected with the main server, and includes:
s201: and obtaining a quantum circuit corresponding to each subitem energy of the Hamiltonian quantity of the target system to be simulated in the quantum chemical simulation.
Specifically, obtaining a quantum circuit corresponding to each subitem energy of a target system hamiltonian to be simulated in quantum chemical simulation may include:
1. and acquiring the fermi Ha Midu quantity corresponding to the target system, and converting the fermi hamiltonian quantity corresponding to the target system into the Bridgman quantity of the target system according to the selected mapping mode.
Specifically, the target system to be simulated is a chemical molecular model to be simulated, which can be considered as a molecular structure modeling of energy that the user wants to calculate, including, for example, the atomic type, the atomic number, the atomic coordinates, the charge, the spin severity, and the like, which constitute the chemical molecule.
By way of example, the target system to be simulated may be determined by, but not limited to, a user may input chemical molecular model information on a computer terminal that the user wants to simulate. For example, a user clicks on the computer's quantum chemistry simulation application software, which can display on the quantum chemistry simulation application interface the chemical molecular model options to be simulated, such as hydrogen molecular model, carbon dioxide molecular model, and so forth. The user clicks on the chemical molecular model option that wants to be simulated, and the chemical molecular model to be simulated can be determined.
After the chemical molecular model is determined, the electron number and the orbit information of the chemical molecular model can be determined synchronously.
Hamiltonian is the sum of the kinetic energy of all particles plus the potential energy of the particles associated with the system. The Hamiltonian amount is different for different situations or numbers of particles, because it includes the sum of the kinetic energies of the particles and the potential energy function corresponding to such situations, generallyAnd (3) representing. In quantum mechanics, classical mechanicsThe physical quantity becomes the corresponding operator, and the Hamiltonian quantity corresponds to the Hamiltonian operator.
Specifically, based on the mechanical analysis of the target system, the Hamiltonian amount of the system can be obtained, and the Hamiltonian amount corresponding to the target system is obtained by creating an operator Annihilation operator a q To achieve that they satisfy the inverse relationship.
Illustratively, for a molecular system of hydrogen to be modeled, the corresponding fermi Ha Midu amounts are:
in quantum computing, the hamiltonian in the fermi form cannot evolve directly on the line, and therefore a process for solving and converting the desired value in the integral form into a quantum line readable process is required, and this process is called mapping. It should be noted that the mapping is merely expressed by transforming hamiltonian into a form, and the system energy information represented by each type of hamiltonian is equivalent. In addition, for a quantum simulation circuit or a real quantum chip, the British operator is easier to operate and generate, so that the Fermi Ha Midu quantity corresponding to the target system can be converted into the British Hamiltonian quantity of the target system, and the subsequent simulation operation is facilitated.
Following the above example, for a hydrogen molecular system, the corresponding fermi Ha Midu amount is transformed into the brihamiltonian amount, specifically:
2. and constructing a quantum circuit corresponding to the energy of each sub-item of the Hamiltonian of the target system according to each sub-item of the Hamiltonian of the target system.
Specifically, constructing a quantum circuit corresponding to each subitem energy of the Hamiltonian of the target system may include:
step 2.1: and obtaining the test state and a group of quantum bits of the target system to be simulated.
The obtaining the test state of the target system to be simulated may include:
step 2.1.1: and acquiring the Hartree Fock state of the target system according to the electron number and the orbit information of the target system to be simulated.
Firstly, for a target system to be simulated, the electron number is the number of electrons contained in the target system, and the electrons are basic particles and generally refer to the number of out-of-core electrons of the target system; track information describes the probability of finding electrons in a specific space outside an atomic nucleus by a mathematical method, and indicates possible positions of the electrons in a three-dimensional space.
For example, for a target system of hydrogen molecules to be simulated, which contains four single electron spin molecular orbitals and two electrons, if one spin molecular orbit is represented by one quantum bit, namely 0 represents an empty orbit, and 1 represents an occupied orbit according to the electron number and orbit information of the hydrogen molecules, the Hartree Fock (hart-Fock) state of the hydrogen molecules to be simulated can be represented by a quantum state |0011 >.
For the hydrogen molecules to be simulated, only one NOT gate needs to be added to two quantum bits respectively, so that |0000> can be initialized to be |0011> in a quantum circuit. Therefore, for any N-electron system containing M spin molecular orbits, the Hartree Fock state of the N-electron system can be simply expressed, and the required Hartree Fock state of the N-electron system can be obtained by only giving M quantum bits in a quantum circuit and then adding NOT gates on the first N quantum circuits.
Step 2.1.2: and acquiring a test state of the target system to be simulated according to the Hartree Fock state of the target system.
The obtaining the test state of the target system to be simulated according to the Hartree Fock state of the target system may include:
step a: and according to a pre-selected design mode, evolving the Hartree Fock state of the target system and calculating the cluster operators of the Fermi sub-form of the target system.
In particular, a cluster operator is understood to be an artificially defined class of operators for representing jumps of electrons on a track. The intention is to be a ready-to-prepare molecular state, e.g. |ψ> Hartree-Fock The method of evolving on the quantum circuit can be a Coupled Cluster method (CC), which is a method of starting from Hartree Fock molecular track and obtaining experimental state |psi by planning >Is a method of (2). The design here is an exponentially coupled cluster operator e T The method comprises the following steps: i psi>＝e T |ψ> Hartree-Fock T in the design is an N-electron cluster operator, and the definition formula is the sum of a plurality of excitation operators, namely:
T＝T 1 +T 2 +…+T N
wherein T is 1 Is a single particle excitation operator, T 2 Is a double particle excitation operator, the remainder being so forth. Since in a multi-electron system the probability of occurrence of a triplet excitation, a quadruple excitation is very small, a "truncation" is usually performed at the double excitation, eventually leaving only T 1 And T 2 Two items, namely:
T＝T 1 +T 2
wherein, the liquid crystal display device comprises a liquid crystal display device,to create an operator a r 、a s For annihilation operators p, q, r, s represents orbitals, where the undetermined coefficient t pq 、t pqrs Parameters which need to be found by means of an optimizer +.>Satisfy->
It should be noted that the design method includes a single excitation coupling cluster or a single-double excitation coupling cluster; wherein when the design mode is a single excitation coupling cluster, the method comprises the following steps ofThe cluster operators of the fermi sub-form of the target system include the number of single-shot terms; when the proposed mode is a single-double excitation coupled cluster, the fermi form cluster operator of the target system includes a single-excitation term number and a double-excitation term number. After the initial state of the target system is converted into the Fermi form cluster operator by planning, the method is characterized by e T The index coupled cluster operator is not unitary operator and therefore cannot directly couple e T The index coupling cluster operator is mapped to the quantum bit through a preset mapping mode, and a corresponding quantum circuit cannot be constructed, so that the index coupling cluster operator of the unitary operator version, namely the unitary coupling cluster operator (Unitary Coupled Cluster, UCC), needs to be constructed.
For the uniexcitation coupling cluster and the uniexcitation coupling cluster, the quantum circuits corresponding to the uniexcitation coupling cluster are the same, for example, as shown in fig. 3, fig. 3 is a schematic diagram of a quantum circuit structure corresponding to a preset mode, specifically, a schematic diagram of a four-bit quantum circuit corresponding to a UCC method, and the schematic diagrams of quantum circuits of 4 quantum bits q0, q1, q2 and q3 are shown, wherein X is -π/2 、X π/2 X gate, Y gate with parameters of-pi/2 and pi/2 respectively, and the same appliesAnd its solid line represents CNOT gate, Z θ A Z gate with parameter θ. The displayed design principle may include: the proposed formula may be, for example, a matrix operator U (θ) corresponding to the quantum wire. For UCC, the corresponding proposed formula is:
wherein, the liquid crystal display device comprises a liquid crystal display device,i.e. is to be set up, P i To generate the element.
Alternatively, for |0011 describing a hydrogen molecule> Hartree-Fock The state, the cluster operator T at this time is the fermi Ha Midu quantity, i.e
When t=t 1 The Hamiltonian quantity is formed by the first four single excitations; when t=t 1 +T 2 I.e. hamiltonian constructed from a common structure of single and double excitations.
Step b: and transforming the cluster operators in the Fermi sub-form of the target system into the cluster operators in the form of the Brix operators according to the selected mapping mode.
Specifically, whether the foregoing conversion of the fermi Ha Midu amount corresponding to the target system into the brix hamiltonian amount of the target system or the conversion of the cluster operator in the fermi form of the target system into the cluster operator in the brix form, the mapping manner may be one of Jordan-Wigner conversion, party conversion, bravyi-Kitaev conversion and segment Party conversion.
As will be appreciated by those skilled in the art, the mapping principles for each mapping scheme may include: the state mapping principle and operator mapping principle, for example, for Jordan-Wigner transformation, the state mapping shown is:
wherein, the liquid crystal display device comprises a liquid crystal display device,representing the computational state of the qubit,/->Representing a transformation matrix->Representing the occupancy state of the fermi subsystem. The operator map displayed is:
wherein, the liquid crystal display device comprises a liquid crystal display device,representing the lifting operator, j representing the qubit sequence number, P representing the universe set, Z P(j) Representing a set of brix matrices acting on qubits belonging to the universe P, X representing the brix matrix and Y representing the briy matrix.
Equally, the operator map may also be displayed as:
wherein, the liquid crystal display device comprises a liquid crystal display device,representation generating operator, a j Representing annihilation operator->And a j Collectively referred to as the lifting operators of the fermi subsystem,representing the production operator/annihilation operator on a qubit,>represents a space operator, and n represents a qubit number.
The state map and operator map of other transformations are displayed in the same manner as the principle of the Jordan-Wigner transformation, and will not be described in detail here.
In an alternative, if the cluster operator in the fermi sub-form is transformed into the berkovich operator form by Jordan-Wigner transformation, it is the sum of several sub-terms expressed as:
wherein, sigma is a bubble operator, alpha and beta are E (X, Y, Z, I), I and j represent subspaces acted by cluster operator subitems, and h is a real number.
Step c: and decomposing the cluster operators in the form of the bubble operator into corresponding unitary operator forms and evolving to obtain evolved quantum states serving as test states of a target system to be simulated.
Specifically, following the above example, when a cluster operator in the fermi sub-form is transformed into the berkovich operator form by Jordan-Wigner transformation, it is the sum of several sub-terms expressed as:
however, if these sub-terms are summed, the resulting bubble operator form cluster operator would like to diagonalize to generate a unitary operator, which is difficult. Thus in order to be able to use each subitem H k To generate a primitive to decompose the UCC operator into a finite number of unitary operators for simulation, it is necessary to introduce a progressive approximation theorem, namely the toster formula (Trotter fonma), which is the core of the quantum simulation algorithm:wherein A, B is an hermite, t is a real number, and n is a positive integer.
It should be noted that, through the tolt formula, the exponential function can be decomposed into several approximation forms of the sub-exponential function terms. The tolt decomposition emphasizes the trend that when n takes on a larger scale, it is closer to the original, rather than specifically considering what value n takes on.
Illustratively, assume that the expression for the cluster operator T in the form of a Brinell operator after Jordan-Wigner transformation is as follows:
according to the Tott formula, constructing a quantum circuit corresponding to the Brinell operator type cluster operator, and obtaining the quantum circuit by item-by-item simulation, namely, firstly obtaining H 1 The term is modeled:
by derivation, we find that at q 0 H can be simulated by directly adding RZ gate on qubit 1 An item.
For H 2 、H 3 、H 4 、H 5 The term is modeled, reference can be made to H 1 The item, get:
U 2 (H 2 ,θ 2 )＝CNOT(0,1)RZ(1,2θ 2 )CNOT(0,1)
U 3 (H 3 ,θ 3 )＝CNOT(0,2)CNOT(1,2)RZ(2,2θ 3 )CNOT(1,2)CNOT(0,2)
U 4 (H 4 ,θ 4 )＝H(0)CNOT(0,1)RZ(1,2θ 4 )CNOT(0,1)H(0)
then, the structure of the quantum circuit for generating the hydrogen molecule test state is shown in fig. 4, and finally, the energy of the hydrogen molecule to be simulated can be measured according to a quantum circuit schematic diagram for generating the hydrogen molecule test state according to the bubble operator form cluster operator shown in fig. 4.
It should be emphasized that the proposed scheme, the mapping scheme, and the like are merely examples, and do not limit the present invention, and the proposed scheme includes, for example, the schemes such as HE (Hardware Efficient ), SP (Symmetry Preserved, and symmetric holding).
Step 2.2: and constructing a quantum circuit corresponding to the energy of each sub-item of the Hamiltonian of the target system according to each sub-item of the Hamiltonian decomposition of the Brightness and the experimental state of the target system.
Specifically, obtaining a test state |psi of a target system to be simulated n >After that, it is necessary to start calculating the experimental state |ψ n >Energy at hamiltonian level of the target system.
Illustratively, taking a hydrogen molecule as an example, wherein all the subitem coefficients are 1, the Bridgman amount can be decomposed into 15 subitems, and the whole hydrogen molecular Hamiltonian amount is constructed>The energy E (i) of each sub-item can be obtained by obtaining a circuit schematic diagram corresponding to each sub-item energy for measuring hydrogen molecular bubble Hamiltonian as shown in FIG. 5.
Each subitem H of Hamiltonian quantity 1 、H 2 、…、H 15 Respectively acting on the test states to sequentially obtain Hamiltonian quantum term energy E 1 、E 2 、…、E 15 Specific:
E 1 ＝<ψ n * |H 1 |ψ n >
E 2 ＝<ψ n * |H 2 |ψ n >
E 15 ＝<ψ n * |H 15 |ψ n >
By E 1 、E 2 、…、E 15 For example, where, for sub-item energy E 1 The Hamiltonian amount isSince the measuring operation is at sigma Z Upper (with sigma) Z Subspace of eigenvectors as basis vectors), for inclusion of sigma x 、σ y Is not directly measured at this time, and requires a measurement of sigma x Sum sigma y Performing the base-changing operation, i.e. letting the experimental state evolve once more, due to sigma x ＝H×σ z ×H，/>I.e. for sigma x Sum sigma y Before measurement, hadamard gates (i.e., H gates in the above formula) and +.>The gate, i.e. for sub-item energy E 1 The corresponding quantum circuit is shown in fig. 6.
For the construction of the sub-item energy E 2 、…、E 15 Corresponding quantum circuit and construction subitem energy E 1 The principle and method of the corresponding quantum circuit are the same, and are not repeated here, a quantum circuit schematic diagram corresponding to all sub-term energies of the hydrogen molecule hamiltonian is obtained as shown in fig. 7, wherein the sub-term energy E 15 The coefficient is the energy without constructing a line measurement.
S202: and determining the quantity of the distributed processors to be called according to the quantity of quantum circuits corresponding to the energy of each subitem of the Hamiltonian.
For hydrogen molecules, there are 15 resulting hamiltonian sub-term energies, and in general, 15 distributed processors need to be invoked, but for sub-term energy E 15 There is no need to construct line measurements, so only 14 distributed processors need to be invoked. The conventional method is very time consuming and does not have any advantage in the measurement process. Thus, energy correspondence through hamiltonian quantumThe number of the quantum circuits to be called is determined, only one sub-item energy of the Hamiltonian of the target system is calculated independently in one processor, and then the final energy is obtained by summation.
S203: after receiving a call request for the distributed processor, loading quantum circuits corresponding to the energy of each sub-item of the Hamiltonian volume by using the distributed processor to be called, and measuring the energy of each sub-item of the Hamiltonian volume by using the distributed processor to obtain a measurement result, wherein each distributed processor is used for simultaneously executing at least one calculation task, and one calculation task corresponds to one sub-item of the Hamiltonian volume one by one.
Specifically, after receiving a call request for a required distributed processor, each distributed processor loads at least one quantum circuit corresponding to the Hamiltonian quantum energy, and measures the Hamiltonian quantum energy through the distributed processor to obtain a measurement result.
Exemplary, as shown in fig. 8, fig. 8 is a schematic flow chart for calculating the energy of each sub-item of the hamiltonian of the hydrogen molecule in a distributed manner. Each distributed processor in the figure is used for simultaneously executing one calculation task, and one calculation task corresponds to one Hamiltonian quantum item energy one by one.
S204: and combining and outputting the measurement results of each distributed processor, wherein the obtained distributed measurement results are used as the energy of the target system to be simulated.
Specifically, the measuring quantum circuits corresponding to all the subitem energy of the Hamiltonian of the target system are unfolded, so that the measuring quantum circuits of the subitem energy E (i) can be obtained, and then the quantum processor sequentially transmits the E (i) to the classical processor for summation, so that the energy of the target system in the current test state can be obtained.
Exemplary, for theIn the above example of hydrogen molecules, the Hamiltonian energy measurement line of all sub-items of the Hamiltonian is developed, then the quantum processor sequentially transmits E (i) to the classical processor to be summed, thus obtaining the average energy E (n) of the hydrogen molecules in the current test state, and
It should be noted that, the quantum circuit corresponding to each hamiltonian quantum energy becomes extremely complex with the increase of the target system, and the circuit depth is deepened. For distributed computing, distributed computing is a model of sharing software system components among multiple computers, which, while distributed across multiple computers, operate as a system. This is done to improve efficiency and performance. Distributed computing in a broad sense only means that some of the amount to be computed is shared among multiple processors, which may also be located in different locations. Based on the principle of distributed computation, the energy of a target system is split and independently computed, and the depth of a corresponding quantum circuit is shallower in each independent part, so that the computation time is greatly reduced.
For characteristic value E of Hamiltonian quantity describing certain target system to be simulated (such as multi-electron system) 1 E 2 ... n Further, the ground state energy E of the target system is obtained 0 By using the Hamiltonian amount of the target system to act on the test state, the average energy E of the system in this state can be obtained, which is greater than or close to the ground state energy E of the system 0 The method comprises the following steps:
As can be seen from the above expression, if the test state |ψ is obtained>Exactly the ground state |psi of the system 0 >Then the equal sign in the inequality is established, and the ground state energy E of the target system is directly obtained 0 The method comprises the steps of carrying out a first treatment on the surface of the But often more is the acquired test state |ψ>Compared with the ground state of the target systemWith a certain gap, resulting in a calculated E greater than E 0 Many require the introduction of a set of parameters at this timeBy constantly adjusting->And repeating the steps to update the test state so that the ground state energy of the target system is very close finally.
After the application example uses distributed calculation, the depth of the quantum circuit corresponding to each sub-item energy of the hydrogen molecular Bridgman quantity is greatly reduced, which is very beneficial to quantum simulation and experimental implementation. The current acceleration capability of the distributed computation on the hydrogen molecular energy can be seen by analyzing the hydrogen molecules, and for a more complex system, the distributed computation can be realized based on the cloud platform, the cluster and the spare computing resources of the personal computer, so that the computing capability can be greatly improved, and the computing time can be reduced.
The invention firstly obtains the quantum circuits corresponding to the energy of each sub-item of the Hamiltonian volume of the target system to be simulated, determines the number of distributed processors to be called according to the number of the quantum circuits corresponding to the energy of each sub-item of the Hamiltonian volume, loads the quantum circuits corresponding to the energy of each sub-item of the Hamiltonian volume by using the distributed processors to be called after receiving the call request for the distributed processors, respectively measures the energy of each sub-item of the Hamiltonian volume by using the distributed processors to obtain measurement results, and finally combines and outputs the measurement results of each distributed processor to obtain the distributed measurement results which are used as the energy of the target system to be simulated, thereby providing support for the realization of the energy of the target system to be simulated in the quantum chemistry simulation, improving the calculation speed, reducing the depth of the quantum circuits and promoting the further development of quantum chemistry simulation application.
Referring to fig. 9, fig. 9 is a schematic structural diagram of an energy device for simulating a target system based on quantum computation according to an embodiment of the present invention, corresponding to the flow shown in fig. 2, the device includes:
the obtaining module 901 is configured to obtain a quantum circuit in quantum chemical simulation, where the quantum circuit includes a quantum energy corresponding to each subitem of hamiltonian of a target system to be simulated;
a determining module 902, configured to determine, according to the number of quantum circuits corresponding to the energy of each sub-term of the hamiltonian amount, the number of distributed processors to be invoked;
the measurement module 903 is configured to load quantum circuits corresponding to the energy of each sub-item of the hamiltonian amount by using the distributed processor to be invoked after receiving a call request for the distributed processor, and measure the energy of each sub-item of the hamiltonian amount by using the distributed processor, so as to obtain a measurement result, where each distributed processor is configured to simultaneously execute at least one calculation task, and the one calculation task corresponds to one energy of one hamiltonian quantum item one by one;
and the output module 904 is used for combining and outputting the measurement result of each distributed processor, and the obtained distributed measurement result is used as the energy of the target system to be simulated.
Specifically, the acquisition module includes:
the first obtaining unit is used for obtaining the fermi seed Ha Midu quantity corresponding to the target system, and converting the fermi seed hamiltonian quantity corresponding to the target system into the Bridginess hamiltonian quantity of the target system according to the selected mapping mode;
the first construction unit is used for constructing a quantum circuit corresponding to the energy of each sub-item of the Hamiltonian of the target system according to each sub-item of the Hamiltonian decomposition of the target system.
Specifically, the first construction unit includes:
the second acquisition unit is used for acquiring the test state and a group of quantum bits of the target system to be simulated;
the second construction unit is used for constructing a quantum circuit corresponding to the energy of each sub-item of the Hamiltonian of the target system according to each sub-item of the Hamiltonian decomposition of the Brightness of the Brillouin and the test state of the target system.
Specifically, the second obtaining unit includes:
the third acquisition unit is used for acquiring the Hartree Fock state of the target system according to the electron number and the orbit information of the target system to be simulated;
and the fourth acquisition unit is used for acquiring the test state of the target system to be simulated according to the Hartree Fock state of the target system.
Specifically, the fourth obtaining unit includes:
the evolution unit is used for evolving the Hartree Fock state of the target system according to a pre-selected design mode and calculating a cluster operator in the Fermi form of the target system;
a transformation unit, configured to transform the cluster operators in the fermi form of the target system into cluster operators in the form of a brix operator according to the selected mapping manner;
and the decomposition unit is used for decomposing the cluster operator in the form of the bubble operator into a corresponding unitary operator form and evolving to obtain an evolved quantum state serving as a test state of the target system to be simulated.
Compared with the prior art, the method comprises the steps of firstly obtaining quantum circuits corresponding to each sub-item energy of the Hamiltonian volume of a target system to be simulated in quantum chemical simulation, determining the number of distributed processors to be called according to the number of the quantum circuits corresponding to each sub-item energy of the Hamiltonian volume, after receiving a call request for the distributed processors, loading the quantum circuits corresponding to each sub-item energy of the Hamiltonian volume by using the distributed processors to be called, measuring the energy of each sub-item of the Hamiltonian volume through the distributed processors to obtain measurement results, finally merging and outputting the measurement results of each distributed processor to obtain the distributed measurement results serving as the energy of the target system to be simulated, and the method can provide support for the realization of the energy of the target system to be simulated in quantum chemical simulation, improve the calculation speed, reduce the depth of the quantum circuits and promote the further development of quantum chemical simulation application.
The embodiment of the invention also provides a storage medium, in which a computer program is stored, wherein the computer program is configured to perform the steps of any of the method embodiments described above when run.
Specifically, in the present embodiment, the above-described storage medium may be configured to store a computer program for executing the steps of:
s201: obtaining a quantum circuit corresponding to each subitem energy of a target system to be simulated, wherein the quantum circuit comprises Hamiltonian quantity of the target system to be simulated in quantum chemical simulation;
s202: determining the number of the distributed processors to be called according to the number of quantum circuits corresponding to the energy of each subitem of the Hamiltonian;
s203: after receiving a call request for the distributed processor, loading quantum circuits corresponding to the energy of each sub-item of the Hamiltonian volume by using the distributed processor to be called, and measuring the energy of each sub-item of the Hamiltonian volume by using the distributed processor to obtain a measurement result, wherein each distributed processor is used for simultaneously executing at least one calculation task, and the one calculation task corresponds to one Hamiltonian quantum item energy one by one;
s204: and combining and outputting the measurement results of each distributed processor, wherein the obtained distributed measurement results are used as the energy of the target system to be simulated.
Specifically, in the present embodiment, the storage medium may include, but is not limited to: a usb disk, a Read-Only Memory (ROM), a random access Memory (Random AccessMemory, RAM), a removable hard disk, a magnetic disk, or an optical disk, or other various media capable of storing a computer program.
An embodiment of the invention also provides an electronic device comprising a memory and a processor, characterized in that the memory has stored therein a computer program, the processor being arranged to run the computer program to perform the steps of any of the method embodiments described above.
Specifically, the electronic apparatus may further include a transmission device and an input/output device, where the transmission device is connected to the processor, and the input/output device is connected to the processor.
Specifically, in the present embodiment, the above-described processor may be configured to execute the following steps by a computer program:
s201: obtaining a quantum circuit corresponding to each subitem energy of a target system to be simulated, wherein the quantum circuit comprises Hamiltonian quantity of the target system to be simulated in quantum chemical simulation;
s202: determining the number of the distributed processors to be called according to the number of quantum circuits corresponding to the energy of each subitem of the Hamiltonian;
S203: after receiving a call request for the distributed processor, loading quantum circuits corresponding to the energy of each sub-item of the Hamiltonian volume by using the distributed processor to be called, and measuring the energy of each sub-item of the Hamiltonian volume by using the distributed processor to obtain a measurement result, wherein each distributed processor is used for simultaneously executing at least one calculation task, and the one calculation task corresponds to one Hamiltonian quantum item energy one by one;
s204: and combining and outputting the measurement results of each distributed processor, wherein the obtained distributed measurement results are used as the energy of the target system to be simulated.
While the foregoing is directed to embodiments of the present invention, other and further embodiments of the invention may be devised without departing from the basic scope thereof, and the scope thereof is determined by the claims that follow.
Claims (10)
1. A method of modeling target system energy based on quantum computing, applied to a distributed computing cluster including a host server and a plurality of distributed processors communicatively coupled to the host server, the method comprising:
Obtaining a quantum circuit corresponding to each subitem energy of a target system to be simulated, wherein the quantum circuit comprises Hamiltonian quantity of the target system to be simulated in quantum chemical simulation;
determining the number of the distributed processors to be called according to the number of quantum circuits corresponding to the energy of each subitem of the Hamiltonian;
after receiving a call request for the distributed processor, loading quantum circuits corresponding to the energy of each sub-item of the Hamiltonian volume by using the distributed processor to be called, and measuring the energy of each sub-item of the Hamiltonian volume by using the distributed processor to obtain a measurement result, wherein each distributed processor is used for simultaneously executing at least one calculation task, and the one calculation task corresponds to one Hamiltonian quantum item energy one by one;
and combining and outputting the measurement results of each distributed processor, wherein the obtained distributed measurement results are used as the energy of the target system to be simulated.
2. The method of claim 1, wherein the obtaining a quantum circuit corresponding to each sub-term energy of the hamiltonian of the target system to be simulated in the quantum chemical simulation comprises:
acquiring the fermi Ha Midu quantity corresponding to the target system, and converting the fermi hamiltonian quantity corresponding to the target system into the Brix hamiltonian quantity of the target system according to the selected mapping mode;
And constructing a quantum circuit corresponding to the energy of each sub-item of the Hamiltonian of the target system according to each sub-item of the Hamiltonian of the target system.
3. The method according to claim 2, wherein said constructing a quantum circuit corresponding to each sub-item energy of the hamiltonian of the target system comprises:
acquiring a test state and a group of quantum bits of a target system to be simulated;
and constructing a quantum circuit corresponding to the energy of each sub-item of the Hamiltonian of the target system according to each sub-item of the Hamiltonian decomposition of the Brightness and the experimental state of the target system.
4. A method according to claim 3, wherein said obtaining a test state of the target system to be simulated comprises:
acquiring a Hartree Fock state of a target system to be simulated according to the electron number and the orbit information of the target system;
and acquiring a test state of the target system to be simulated according to the Hartree Fock state of the target system.
5. The method of claim 4, wherein the obtaining the test state of the target system to be simulated according to the Hartree Fock state of the target system comprises:
according to a pre-selected design mode, evolving the Hartree Fock state of the target system and calculating a cluster operator of the Fermi form of the target system;
Transforming the cluster operators in the Fermi form of the target system into the cluster operators in the form of a Brix operator according to the selected mapping mode;
and decomposing the cluster operators in the form of the bubble operator into corresponding unitary operator forms and evolving to obtain evolved quantum states serving as test states of a target system to be simulated.
6. The method of claim 5, wherein the proposed scheme comprises a single excitation coupled cluster or a single double excitation coupled cluster; wherein, when the proposed mode is a uniexcitation coupling cluster, the cluster operator of the fermi form of the target system comprises a uniexcitation term number;
when the proposed mode is a single-double excitation coupled cluster, the fermi form cluster operator of the target system includes a single-excitation term number and a double-excitation term number.
7. The method of claim 2 or 5, wherein the mapping mode is one of Jordan-Wigner transformation, party transformation, bravyi-Kitaev transformation, and segmentParty transformation.
8. An apparatus for quantum-based computation of energy of a simulated target system, the apparatus comprising:
the acquisition module is used for acquiring quantum circuits corresponding to the energy of each subitem of the Hamiltonian volume of the target system to be simulated in quantum chemical simulation;
The determining module is used for determining the number of distributed processors to be called according to the number of quantum circuits corresponding to the energy of each subitem of the Hamiltonian;
the measuring module is used for loading quantum circuits corresponding to the Hamiltonian quantum energy by using the distributed processors to be called after receiving a call request for the distributed processors, and measuring the Hamiltonian quantum energy by the distributed processors to obtain a measuring result, wherein each distributed processor is used for simultaneously executing at least one calculation task, and the calculation task corresponds to one Hamiltonian quantum energy one by one;
and the output module is used for merging and outputting the measurement results of each distributed processor, and the obtained distributed measurement results are used as the energy of the target system to be simulated.
9. A storage medium having a computer program stored therein, wherein the computer program is arranged to perform the method of any of claims 1 to 7 when run.
10. An electronic device comprising a memory and a processor, characterized in that the memory has stored therein a computer program, the processor being arranged to run the computer program to perform the method of any of the claims 1 to 7.
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Citations (6)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN109643326A (en) * | 2016-08-17 | 2019-04-16 | 国际商业机器公司 | Effectively reduce the resource needed for quantum hardware upper mold Pavafermion Hamiltonian |
| CN111160560A (en) * | 2019-12-31 | 2020-05-15 | 合肥本源量子计算科技有限责任公司 | Method and system for predicting resources required by analog quantum computation |
| CN111599414A (en) * | 2020-03-25 | 2020-08-28 | 清华大学 | Quantum computer-based full-quantum molecular simulation method |
| CN112132287A (en) * | 2020-09-04 | 2020-12-25 | 苏州浪潮智能科技有限公司 | Distributed quantum computing simulation method and device |
| WO2021099428A1 (en) * | 2019-11-18 | 2021-05-27 | Qu & Co Chemistry B.V. | Efficient quantum chemistry simulation using gate-based qubit quantum devices |
| WO2021207847A1 (en) * | 2020-04-17 | 2021-10-21 | 1Qb Information Technologies Inc. | Methods and systems for quantum simulation of molecular and spin systems |
-
2022
- 2022-01-27 CN CN202210103682.3A patent/CN114492814B/en active Active
Patent Citations (6)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN109643326A (en) * | 2016-08-17 | 2019-04-16 | 国际商业机器公司 | Effectively reduce the resource needed for quantum hardware upper mold Pavafermion Hamiltonian |
| WO2021099428A1 (en) * | 2019-11-18 | 2021-05-27 | Qu & Co Chemistry B.V. | Efficient quantum chemistry simulation using gate-based qubit quantum devices |
| CN111160560A (en) * | 2019-12-31 | 2020-05-15 | 合肥本源量子计算科技有限责任公司 | Method and system for predicting resources required by analog quantum computation |
| CN111599414A (en) * | 2020-03-25 | 2020-08-28 | 清华大学 | Quantum computer-based full-quantum molecular simulation method |
| WO2021207847A1 (en) * | 2020-04-17 | 2021-10-21 | 1Qb Information Technologies Inc. | Methods and systems for quantum simulation of molecular and spin systems |
| CN112132287A (en) * | 2020-09-04 | 2020-12-25 | 苏州浪潮智能科技有限公司 | Distributed quantum computing simulation method and device |
Non-Patent Citations (1)
| Title |
|---|
| STEPHEN DIADAMO等.Distributed Quantum Computing and Network Control for Accelerated VQE.《Quantum Computing》.2021,全文. * |
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