CN114358301A - Full quantum molecular information processing method, device, computer equipment and storage medium - Google Patents
Full quantum molecular information processing method, device, computer equipment and storage medium Download PDFInfo
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Abstract
The application relates to a full-quantum molecular processing method, a full-quantum molecular processing device, a computer device and a storage medium. The method comprises the following steps: the method comprises the steps of obtaining coding information and entanglement information based on a target molecule Hamilton quantity, processing the coding information and entanglement information to obtain an initial characteristic state and an initial characteristic energy, updating the coding information based on the initial characteristic state and the initial characteristic energy to obtain updated coding information, determining the updated coding information as the coding information, and continuing to process the coding information and entanglement information to obtain the initial characteristic state and the initial characteristic energy until the target characteristic state and the target characteristic energy are obtained. By adopting the method, a classical computer is not needed to assist a quantum computer, and the characteristic state and the characteristic energy of the molecular Hamiltonian can be calculated only by the quantum computer, so that the data interaction process of the classical computer and the quantum computer is reduced, and the complexity of the calculation process of the characteristic state and the characteristic energy of the molecular Hamiltonian is reduced.
Description
Technical Field
The present application relates to the field of quantum computing technologies, and in particular, to a method and an apparatus for processing full-quantum molecular information, a computer device, and a storage medium.
Background
The quantum computation is a novel computation mode for regulating and controlling quantum information units to perform computation according to quantum mechanics rules, is used for solving the problem of quantum chemistry, becomes a new hot research field, and has great potential market application value.
In the conventional technology, in order to solve the characteristic state and characteristic energy of a molecule, a classical quantum hybrid variational quantum characteristic solving algorithm is generally adopted, the quantum state is prepared and measured on a quantum computer, in the process, the quantum state is prepared and measured continuously and circularly by updating optimized parameters on the classical computer, and the characteristic state and characteristic energy of the molecule are obtained when the whole iterative process converges. However, the conventional method results in a complicated process for calculating the characteristic state and characteristic energy of the molecule.
Disclosure of Invention
In view of the above, it is desirable to provide a method, an apparatus, a computer device, and a storage medium for processing all-quantum-molecule information.
A method of full-quantum molecular processing, the method comprising:
obtaining coding information and entanglement information based on the Hamiltonian of the target molecule;
carrying out encoding processing, entanglement processing, decoding processing and measurement processing through the encoding information and the entanglement information to obtain an initial characteristic state and an initial characteristic energy of the Hamiltonian of the target molecule;
updating the coding information based on the initial characteristic state and the initial characteristic energy of the Hamiltonian of the target molecule to obtain updated coding information;
and determining the updated coding information as coding information, and continuing to execute coding processing, entanglement processing, decoding processing and measurement processing through the coding information and the entanglement information to obtain an initial characteristic state and an initial characteristic energy of the Hamiltonian of the target molecule until the target characteristic state and the target characteristic energy of the Hamiltonian of the target molecule are obtained.
In one embodiment, the updating the encoded information based on the initial characteristic state and the initial characteristic energy of the hamiltonian of the target molecule to obtain updated encoded information includes:
performing arithmetic operation on the initial characteristic state and the initial characteristic of the target molecule Hamiltonian to obtain an updated quantity;
and updating the coding information according to the updating amount to obtain the updated coding information.
In one embodiment, the performing, by the encoding process, the entanglement process, the decoding process, and the measurement process on the encoding information and the entanglement information to obtain an initial feature state and an initial feature energy of the hamilton quantity of the target molecule includes:
performing encoding processing and entanglement processing based on the encoding information and the entanglement information to obtain an intermediate quantum state;
decoding the intermediate quantum state through decoding information to obtain the target quantum state;
and measuring the target quantum state, and determining the initial characteristic state and the initial characteristic energy of the Hamiltonian quantity of the target molecule.
In one embodiment, the performing encoding processing and entanglement processing based on the encoding information and the entanglement information to obtain an intermediate quantum state includes:
coding the initial state information through the coding information to obtain an initial quantum state;
and carrying out entanglement processing on the initial quantum state through the entanglement information to obtain the intermediate quantum state.
In one embodiment, the performing measurement processing on the target quantum state to determine an initial characteristic state and an initial characteristic energy of the hamiltonian of the target molecule includes:
measuring the target quantum state based on a Poillite vector matrix, and determining an initial characteristic state of the Hamiltonian quantity of the target molecule;
and determining the initial characteristic energy of the Hamiltonian of the target molecule through the initial characteristic state.
In one embodiment, the performing measurement processing on the target quantum state to determine an initial characteristic state and an initial characteristic energy of the hamiltonian of the target molecule includes:
measuring the target quantum state based on a Poillite vector matrix, and determining the characteristic state of the Hamiltonian quantity of the target molecule;
determining the characteristic energy of the Hamiltonian of the target molecule according to the characteristic state;
and continuing to obtain the target molecule Hamiltonian until the characteristic energy converges, determining the current characteristic state as the initial characteristic state of the target molecule Hamiltonian, and determining the current characteristic energy as the initial characteristic energy of the target molecule Hamiltonian.
In one embodiment, the method further comprises:
determining a fermi hamilton of a target molecule based on attribute information of atoms in the target molecule;
and mapping and transforming the Fermi Hamiltonian to obtain the target molecule Hamiltonian, wherein the target molecule Hamiltonian is a bit Hamiltonian of a Hilbert space.
An all-quantum molecular processing apparatus, the apparatus comprising:
the information acquisition module is used for acquiring coding information and entanglement information according to the Hamiltonian of the target molecule;
the processing module is used for carrying out encoding processing, entanglement processing, decoding processing and measurement processing on the encoding information and the entanglement information to obtain an initial characteristic state and an initial characteristic energy of the Hamiltonian of the target molecule;
the updating module is used for updating the coding information according to the initial characteristic state and the initial characteristic energy of the Hamiltonian of the target molecule to obtain updated coding information;
and the cycle execution module is used for determining the updated coding information as coding information, and continuing to execute the coding processing, the entanglement processing, the decoding processing and the measurement processing through the coding information and the entanglement information to obtain an initial characteristic state and an initial characteristic energy of the Hamiltonian of the target molecule until all target characteristic states and all target characteristic energies of the Hamiltonian of the target molecule are obtained.
A computer device comprising a memory and a processor, the memory storing a computer program, the processor implementing the following steps when executing the computer program:
the information acquisition module is used for acquiring coding information and entanglement information according to the Hamiltonian of the target molecule;
the processing module is used for carrying out encoding processing, entanglement processing, decoding processing and measurement processing on the encoding information and the entanglement information to obtain an initial characteristic state and an initial characteristic energy of the Hamiltonian of the target molecule;
the updating module is used for updating the coding information according to the initial characteristic state and the initial characteristic energy of the Hamiltonian of the target molecule to obtain updated coding information;
and the cycle execution module is used for determining the updated coding information as coding information, and continuing to execute the coding processing, the entanglement processing, the decoding processing and the measurement processing through the coding information and the entanglement information to obtain an initial characteristic state and an initial characteristic energy of the Hamiltonian of the target molecule until all target characteristic states and all target characteristic energies of the Hamiltonian of the target molecule are obtained.
A storage medium having stored thereon a computer program which, when executed by a processor, performs the steps of:
the information acquisition module is used for acquiring coding information and entanglement information according to the Hamiltonian of the target molecule;
the processing module is used for carrying out encoding processing, entanglement processing, decoding processing and measurement processing on the encoding information and the entanglement information to obtain an initial characteristic state and an initial characteristic energy of the Hamiltonian of the target molecule;
the updating module is used for updating the coding information according to the initial characteristic state and the initial characteristic energy of the Hamiltonian of the target molecule to obtain updated coding information;
and the cycle execution module is used for determining the updated coding information as coding information, and continuing to execute the coding processing, the entanglement processing, the decoding processing and the measurement processing through the coding information and the entanglement information to obtain an initial characteristic state and an initial characteristic energy of the Hamiltonian of the target molecule until all target characteristic states and all target characteristic energies of the Hamiltonian of the target molecule are obtained.
The full quantum molecule processing method, the device, the computer equipment and the storage medium, the computer equipment obtains the coding information and the entanglement information based on the Hamiltonian quantity of the target molecule, coding processing, entanglement processing, decoding processing and measurement processing are carried out through the coding information and the entanglement information to obtain a target characteristic state and a target characteristic energy of the Hamiltonian of the target molecule, and based on the initial characteristic state and the initial characteristic energy of the Hamiltonian of the target molecule, updating the coding information to obtain updated coding information, determining the updated coding information as the coding information, and continuing to perform coding processing, entanglement processing, decoding processing and measurement processing through the coding information and the entanglement information to obtain an initial characteristic state and an initial characteristic energy of a target molecular Hamilton quantity until the target characteristic state and the target characteristic energy of the target molecular Hamilton quantity are obtained; according to the method, a classical computer is not needed to assist a quantum computer, and the characteristic state and the characteristic energy of the molecular Hamiltonian can be calculated only by the quantum computer, so that the data interaction process of the classical computer and the quantum computer is reduced, the resource overhead is reduced, and the complexity of the calculation process of the characteristic state and the characteristic energy of the molecular Hamiltonian is reduced.
Drawings
FIG. 1 is a diagram illustrating an internal structure of a computer device according to an embodiment;
FIG. 2 is a schematic flow diagram of a full quantum molecular processing method in one embodiment;
FIG. 3 is a flow diagram illustrating a method for updating encoded information according to one embodiment;
FIG. 4 is a flow diagram of a method for obtaining a target feature state and a target feature energy of a Hamiltonian quantity of a target molecule, according to one embodiment;
FIG. 5 is a schematic flow chart of a method for determining intermediate quantum states in another embodiment;
FIG. 6 is a schematic flow chart illustrating a method for determining a target feature state and a target feature energy of a Hamiltonian quantity of a target molecule according to another embodiment;
FIG. 7 is a schematic flow chart illustrating a specific method for determining a target feature state and a target feature energy of a Hamiltonian quantity of a target molecule according to another embodiment;
FIG. 8 is a schematic flow chart illustrating a method for obtaining Hamiltonian of a target molecule according to another embodiment;
fig. 9 is a block diagram showing the structure of a full quantum molecular processing device according to an embodiment.
Detailed Description
In order to make the objects, technical solutions and advantages of the present application more apparent, the present application is described in further detail below with reference to the accompanying drawings and embodiments. It should be understood that the specific embodiments described herein are merely illustrative of the present application and are not intended to limit the present application.
The method for processing the full-quantum molecules can be applied to computer equipment shown in figure 1. As shown in fig. 1, the computer apparatus includes a processor, a memory, a network interface, a display screen, and an input device, which are connected through a system bus. Wherein the processor of the computer device is configured to provide computing and control capabilities. The memory of the computer device comprises a nonvolatile storage medium and an internal memory. The non-volatile storage medium stores an operating system and a computer program. The internal memory provides an environment for the operation of an operating system and computer programs in the non-volatile storage medium. The database of the computer device is used to store pipelines and pipeline attribute information. The network interface of the computer device is used for communicating with an external endpoint through a network connection. The computer program is executed by a processor to implement a full-quantum molecular processing method.
Those skilled in the art will appreciate that the architecture shown in fig. 1 is merely a block diagram of some of the structures associated with the disclosed aspects and is not intended to limit the computing devices to which the disclosed aspects apply, as particular computing devices may include more or less components than those shown, or may combine certain components, or have a different arrangement of components.
In one embodiment, as shown in fig. 2, a full-quantum molecular processing method is provided, which is generally applied in physics and chemistry, etc. disciplines to extract characteristic states and characteristic energies of molecules, atoms, etc. system, and is specifically applied to predict molecular or material properties and reaction processes, protein folding and drug development, etc. Taking the example that the method is applied to the computer device in fig. 1 as an example, the method comprises the following steps:
and S100, obtaining coding information and entanglement information based on the Hamiltonian of the target molecule.
Specifically, the above-described full-quantum molecular processing method may be applied to a quantum computer, and a computer device capable of processing and calculating quantum information and running a quantum algorithm may be referred to as a quantum computer, and thus, the computer device in this embodiment may be referred to as a quantum computer. In this embodiment, the above-mentioned full quantum molecular processing method can be performed only by a quantum computer without an additional conventional computer device to solve the excited state and excited state energy of the hamiltonian of the target molecule. The quantum computer can process the data in parallel, so that the operation efficiency of the quantum computer can be greatly improved, and the operation speed of the whole algorithm is improved. The above-described computer device differs from a classical computer device in that a conventional computer device encodes data in binary values 0 and 1, whereas a computer device employs a quantum superposition state α |0>+β|1>Where both alpha and beta are complex, and | alpha tint2+|β|2I.e. quantum amplitude, is 1.
It should be noted that the hamiltonian amount of the target molecule can be mathematically expressed in the form of a hermitian matrix, denoted as H. If a system of molecules, atoms, etc. is characterized by n qubits, then H can be one 2n×2nI.e. a complex matrix of conjugate symmetry. According to the principle of quantum mechanics, the Hamiltonian of target molecules of systems such as molecules and atoms can have corresponding characteristic energy and characteristic state. Therefore, a series of treatments are carried out based on the Hamiltonian quantity of the target molecule, and the Hamiltonian of the target molecule can be obtainedThe initial characteristic state and the initial characteristic energy of the momentum, wherein the initial characteristic state can be a vector, and the initial characteristic energy can be a numerical value.
In this embodiment, after mapping the molecular Hamiltonian of n qubits, the obtained target molecular Hamiltonian H can be represented as
PiRepresenting data items obtained by direct product of n Palyy basis vector matrices, H representing a matrix, alphaiRepresenting a data item PiLi may be 4 or lessn。
Wherein the computer device can be based on the Hamiltonian of the target molecule
Determining coding information ViAnd entanglement information U. The above-mentioned coded information ViWhich is a multi-bit operator (i.e., a matrix), may also be referred to as a multi-bit logic gate in this embodiment. Wherein, [ alpha ] is1-λ0，α2，…，αLi]For encoding information ViThe first column of data in (1). To ensure [ alpha ]1-λ0，α2，…，αLi]Can orthogonalize [ alpha ] by Schmidt1-λ0，α2，…，αLi]Processing to obtain coded information Vi，λ0Is a bias constant. Wherein the entanglement information U can be expressed as
S200, carrying out encoding processing, entanglement processing, decoding processing and measurement processing through the encoding information and the entanglement information to obtain an initial characteristic state and an initial characteristic energy of the Hamilton quantity of the target molecule.
It can be understood that the computer device can determine the target molecule hamiltonian H in real time through calculation, and can also obtain the target molecule hamiltonian H stored locally or in the cloud in advance. The process of determining the initial characteristic state of the hamiltonian of the target molecule can be understood as solving a characteristic vector of the hamiltonian H of the target molecule, and the characteristic value of the characteristic vector can be energy, i.e. characteristic energy, of a system such as a molecule and an atom in the characteristic state. The characteristic state of the hamiltonian of a molecule, that is, the characteristic state of a molecule, an atom, or the like, may include an excited state and a ground state. The ground state of a molecule, atom or the like system can be understood as an eigenvector of which the hamilton quantity H of a target molecule has the smallest eigenvalue, and the smallest eigenvalue is the ground state energy of the molecule, atom or the like system. In this embodiment, the initial characteristic state may be an excited state and a ground state, and the initial characteristic energy may be energy corresponding to the excited state (i.e., excited state energy) and energy corresponding to the ground state (i.e., ground state energy). The excited state of a molecule, atom or the like system can be understood as all characteristic vectors of the target molecule Hamiltonian H except the ground state, and the energy corresponding to the k-th excited state can be equal to the small characteristic value of the k + 1-th of the target molecule Hamiltonian H.
Specifically, the computer device can sequentially and respectively perform encoding processing, entanglement processing, decoding processing and measurement processing on the encoding information and the entanglement information, and then determine the initial characteristic state | E of the Hamilton quantity of the target molecule according to four processing resultsi>And an initial characteristic energy Ei。
Or, the computer device may further perform encoding processing on the encoded information, perform entanglement processing on the encoded processing result, and then perform decoding processing and measurement processing on the entanglement processing result to obtain initial characteristic state | E of the target molecule hamilton quantityi>And an initial characteristic energy EiOf course, the encoding process may be performed first by the encoded information, the encoding process result is entangled, then the entanglement process result is decoded and measured, and then the initial characteristic state | E of the hamilton of the target molecule is determined by the decoding process result and the measurement process resulti>And an initial characteristic energy Ei。
In addition, the computer equipment can also carry out encoding processing, entanglement processing, decoding processing and measurement processing through some basic information, encoding information and entanglement information to obtain the target molecule HaInitial characteristic state | E of the Milton quantityi>And an initial characteristic energy Ei. The encoding process, the entanglement process, the decoding process and the measurement process are all understood to be operation processes, and may specifically include addition, subtraction, multiplication, division, exponential operation and/or logarithmic operation, and the like. However, the encoding process, the entanglement process, the decoding process, and the measurement process are different.
S300, updating the coding information based on the initial characteristic state and the initial characteristic energy of the target molecule Hamilton quantity to obtain updated coding information.
Specifically, the computer device can determine the initial characteristic state | E of the Hamiltonian of the target moleculei>And an initial characteristic energy EiPreprocessing, analyzing, comparing and/or converting to obtain the processing result, and updating the coding information according to the processing result to obtain the updated coding information. In this embodiment, the initial characteristic state may be a ground state, and the initial characteristic energy may be ground state energy. That is, the computer device updates the encoded information based on the ground state and the ground state energy of the hamilton amount of the target molecule to obtain updated encoded information.
S400, determining the updated coding information as coding information, and continuing to perform coding processing, entanglement processing, decoding processing and measurement processing through the coding information and the entanglement information to obtain an initial characteristic state and an initial characteristic energy of the Hamilton quantity of the target molecule until the target characteristic state and the target characteristic energy of the Hamilton quantity of the target molecule are obtained.
It should be noted that the computer device may determine the updated encoded information as the encoded information, then continue to execute the above S200, and use the obtained initial characteristic state and initial characteristic energy of the hamiltonian of the target molecule as the excited state and excited state energy of the hamiltonian of the target molecule until the target characteristic state (i.e., all excited states) and target characteristic energy (i.e., all excited state energies) of the hamiltonian of the target molecule are obtained, so as to obtain the target characteristic state | E > and the target characteristic energy E. In this embodiment, the basic process such as determining the basic property of the target molecule and/or predicting the chemical reaction can be further performed according to the target characteristic state | E > of the hamilton amount of the target molecule corresponding to the target molecule and the target characteristic energy E.
It is understood that the above step in S400 may be a loop processing procedure to determine all excited states and all excited state energies of the target analysis hamiltonian. The number of times of the loop processing may be 1 or more. As the number of cycles increases, the obtained excited state energy becomes gradually larger, that is, the obtained excited state energy after the first cycle is the minimum energy.
In the above full-quantum molecular processing method, the computer device obtains coding information and entanglement information based on a target molecular hamilton, performs coding processing, entanglement processing, decoding processing and measurement processing through the coding information and entanglement information to obtain a target characteristic state and a target characteristic energy of the target molecular hamilton, updates the coding information based on an initial characteristic state and an initial characteristic energy of the target molecular hamilton to obtain updated coding information, determines the updated coding information as the coding information, and continues to perform the coding processing, entanglement processing, decoding processing and measurement processing through the coding information and entanglement information to obtain an initial characteristic state and an initial characteristic energy of the target molecular hamilton until the target characteristic state and the target characteristic energy of the target molecular hamilton are obtained; according to the method, a classical computer is not needed to assist a quantum computer, and only the quantum computer is needed to calculate the excited state and the excited state energy of the molecular Hamiltonian, so that the data interaction process of the classical computer and the quantum computer is reduced, the resource overhead is reduced, and the complexity of the calculation process of the excited state and the excited state energy of the target molecular Hamiltonian is reduced; meanwhile, the method can improve the data processing speed by calculating the excited state and the excited state energy of the molecular Hamiltonian through a quantum computer and utilizing the quantum superposition and quantum entanglement properties in the quantum computer; in addition, the method can achieve rapid convergence through a quantum computer and has stronger robustness to noise.
As an embodiment, as shown in fig. 3, the step of updating the encoded information based on the target characteristic state and the target characteristic energy of the target molecule hamiltonian in S300 to obtain updated encoded information may include:
s310, arithmetic operation can be carried out on the initial characteristic state and the initial characteristic of the Hamiltonian of the target molecule to obtain an updated quantity.
Specifically, the computer device can determine the initial characteristic state | E of the Hamiltonian of the target moleculei>And an initial characteristic energy EiPerforming an arithmetic operation, the specific process of which may be denoted as Eiεi/2nI.e. Eiεi/2nIs an update amount of, wherein ∈iRepresents the initial characteristic state | Ei>Measured values under different Pagli vector matrices, εiIs equal to<Ei|Pi|Ei>. In this embodiment, the initial characteristic state may be a ground state, and the initial characteristic energy may be ground state energy.
And S320, updating the coding information according to the updating amount to obtain the updated coding information.
It should be noted that, the specific process of updating the encoded information according to the update amount can be expressed as α by formulai-Eiεi/2nI.e. updated encoding information. And then, taking the updated coding information as coding information for calculating the excited state and the excited state energy of the target molecule Hamiltonian, and continuing to execute the step in the step S200.
The full-quantum molecular processing method can obtain updated coding information, and further determines the excited state and excited state energy of the target molecular Hamiltonian based on the updated coding information, the process can be realized only by a quantum computer without a classical computer for assisting the quantum computer, the data interaction process of the classical computer and the quantum computer is reduced, and the resource overhead is reduced, so that the complexity of the calculation process of the excited state and the excited state energy of the target molecular Hamiltonian is reduced; meanwhile, the method can achieve rapid convergence through a quantum computer and has stronger robustness on noise.
As an embodiment, as shown in fig. 4, the step of performing encoding processing, entanglement processing, decoding processing and measurement processing through the encoding information and the entanglement information in S200 to obtain the target feature state and the target feature energy of the hamilton quantity of the target molecule may be implemented by the following steps:
s210, coding and entanglement processing are carried out based on the coding information and the entanglement information, and an intermediate quantum state is obtained.
Specifically, the computer device may perform encoding processing on the encoded information, perform entanglement processing on the entangled information, and then determine an intermediate quantum state by combining the encoding processing result and the entanglement processing result. Or, the computer device may further perform encoding processing on the encoded information first, perform entanglement processing on the encoding processing result and the entanglement information, and determine the entanglement processing result as an intermediate quantum state. Of course, the computer device may also perform encoding processing on the encoded information through some basic information, perform entanglement processing on the entangled information, and then combine the encoding processing result and the entanglement processing result to determine the intermediate quantum state.
As shown in fig. 5, the step of performing encoding processing and entanglement processing based on the encoding information and entanglement information in S210 to obtain the intermediate quantum state may specifically include:
s211, the initial state information is coded through the coding information, and an initial quantum state is obtained.
Specifically, the computer device sets the initial state to |0 when executing the above-described full-quantum molecular processing method>The initial state information may be |0>State information, |0>The state information may be in the form of a vector. The computer equipment can encode the information ViAnd |0>The state information is coded to obtain an initial quantum state Vi|0>. Initial quantum state Vi|0>Can be equal to
Wherein the content of the first and second substances,
and C denotes a normalization coefficient.
S212, entanglement processing is carried out on the initial quantum state through entanglement information, and an intermediate quantum state is obtained.
Further, the computer device may align the entangled information U with the initial quantum state Vi|0>And carrying out entanglement treatment to obtain an intermediate quantum state. The number of the entanglement information U may be equal to the number of expansion terms of the target molecular hamiltonian under the bubble-sharp matrix.
The embodiment can obtain the intermediate quantum state, and performs decoding processing through the intermediate quantum state and the decoding information to obtain the target quantum state; according to the method, a classical computer is not needed to assist a quantum computer, the target quantum state can be calculated only by the quantum computer, the characteristic state and the characteristic energy of the molecular Hamiltonian are further determined based on the target quantum state, the data interaction process of the classical computer and the quantum computer is reduced, the resource overhead is reduced, and the complexity of the calculation process of the characteristic state and the characteristic energy of the molecular Hamiltonian is reduced; meanwhile, the method realizes the calculation process through a quantum computer, and can improve the calculation speed of the whole algorithm.
And S220, decoding the intermediate quantum state through the decoding information to obtain a target quantum state.
Specifically, the computer device may perform decoding processing on the decoded information Hd and the intermediate quantum state to obtain the target quantum state Φ. The decoding information Hd may be understood as a unitary matrix of 2 × 2, which may also be called a single-bit hadamard gate, and in this embodiment, may be a unitary matrix of 2 × 2
Wherein if the intermediate quantum state comprises log2And Li quantum bits, the computer device can apply a single-bit Hadamard gate to the intermediate quantum state of each quantum bit respectively, and then combine the results obtained each time to obtain the target quantum state phi. Wherein, the initial quantum state, the intermediate quantum state and the target quantum state can be represented by a vector form.
And S230, measuring the target quantum state, and determining the initial characteristic state and the initial characteristic energy of the Hamiltonian quantity of the target molecule.
Specifically, the computer device can perform measurement processing on a target quantum state to determine an initial characteristic state | E of a Hamiltonian quantity of a target moleculei>And an initial characteristic energy Ei. Initial characteristic state | E obtained by first calculationi>May be a ground state, initial characteristic energy EiMay be the ground state energy.
As shown in fig. 6, the step of performing measurement processing on the target quantum state in S230 to determine the initial characteristic state and the initial characteristic energy of the hamiltonian amount of the target molecule may specifically include:
s231, measuring the target quantum state based on the Palyy vector matrix, and determining the initial characteristic state of the Hamilton quantity of the target molecule.
In particular, the computer device may align the target quantum state Φ with the different Paglie vector matrices PiPerforming operation processing to obtain initial characteristic state | E of Hamilton quantity of target moleculesi>。
And S232, determining the initial characteristic energy of the Hamiltonian of the target molecule through the initial characteristic state.
It should be noted that the computer device can apply the coefficient α in the Hamiltonian of the target moleculeiAnd an initial characteristic state | Ei>Performing operation processing to obtain initial characteristic energy E of Hamiltonian of target moleculei. The arithmetic processing may be addition, subtraction, multiplication, division, and/or the like. However, in this embodiment, the specific operation processing procedure can be expressed as
I.e. the initial characteristic energy E of the Hamiltonian of the target moleculei，εiRepresents the initial characteristic state | Ei>Measured values under different Pagli vector matrices, εiIs equal to<Ei|Pi|Ei>. Wherein the initial characteristic state | Ei>And an initial characteristic energy EiMay be the corresponding value at which the energy converges.
According to the embodiment, a classical computer is not needed to assist a quantum computer, and the characteristic state and the characteristic energy of the molecular Hamiltonian can be calculated only by the quantum computer, so that the data interaction process of the classical computer and the quantum computer is reduced, the resource overhead is reduced, and the complexity of the calculation process of the characteristic state and the characteristic energy of the molecular Hamiltonian is reduced; meanwhile, the process calculates the characteristic state and characteristic energy of the molecular Hamiltonian quantity through a quantum computer, and utilizes the properties of quantum superposition and quantum entanglement in the quantum computer, so that the data processing speed can be improved.
The full-quantum molecular processing method can perform coding processing and entanglement processing based on coding information and entanglement information to obtain an intermediate quantum state, perform decoding processing on the intermediate quantum state through decoding information to obtain a target quantum state, perform measurement processing on the target quantum state, and determine a target characteristic state and a target characteristic energy of a target molecular Hamiltonian quantity; according to the method, a classical computer is not needed to assist a quantum computer, and the characteristic state and the characteristic energy of the molecular Hamiltonian can be calculated only by the quantum computer, so that the data interaction process of the classical computer and the quantum computer is reduced, the resource overhead is reduced, and the complexity of the calculation process of the characteristic state and the characteristic energy of the molecular Hamiltonian is reduced; meanwhile, the method can improve the data processing speed by calculating the characteristic state and characteristic energy of the molecular Hamiltonian through a quantum computer and utilizing the quantum superposition and quantum entanglement properties in the quantum computer.
As an embodiment, as shown in fig. 7, the step of performing measurement processing on the target quantum state in S230 to determine the initial characteristic state and the initial characteristic energy of the hamiltonian of the target molecule may specifically include:
and S233, measuring the target quantum state based on the Palyy basis vector matrix, and determining the characteristic state of the Hamilton quantity of the target molecule.
In particular, the computer device may align the target quantum state Φ with the different Paglie vector matrices PiPerforming calculation processing to obtain characteristic state | E 'of target molecule Hamilton quantity'i>。
And S234, determining the characteristic energy of the Hamilton quantity of the target molecule according to the characteristic state.
It should be noted that the computer device can apply the coefficient α in the Hamiltonian of the target moleculeiAnd characteristic state | E'i>Performing operation processing to obtain characteristic energy E of Hamilton quantity of target moleculei'. The arithmetic processing may be addition, subtraction, multiplication, division, and/or the like. However, in this embodiment, the specific operation processing procedure can be expressed as
I.e. characteristic energy E of Hamiltonian of the target moleculei'。
And S235, continuing to obtain the Hamiltonian of the target molecule until the characteristic can be converged, determining the current characteristic state as the initial characteristic state of the Hamiltonian of the target molecule, and determining the current characteristic state as the initial characteristic energy of the Hamiltonian of the target molecule.
Specifically, the characteristic state | E'i>And characteristic energy Ei' may be a value corresponding to the case where the energy is not converged, and in order to converge the energy, all the above steps may be continuously performed to continuously calculate the characteristic state | E ' of the target molecular hamilton quantity 'i>And characteristic energy Ei'until the energy converges, the current feature state | E'i>Initial eigenstate | E determined as the Hamiltonian of the target moleculei>The current characteristic energy Ei' determination of initial characteristic energy E as Hamiltonian of target moleculei. Energy convergence is understood to mean that the calculated features are approximately equal or completely equal.
The full-quantum molecular processing method can measure and process a target quantum state, and determine the initial characteristic state and the initial characteristic energy of the Hamiltonian of the target molecule, and the process does not need a classical computer to assist a quantum computer, and only needs the quantum computer to calculate the characteristic state and the characteristic energy of the Hamiltonian of the molecule, thereby reducing the data interaction process of the classical computer and the quantum computer, reducing the resource cost, and further reducing the complexity of the calculation process of the characteristic state and the characteristic energy of the Hamiltonian of the molecule; meanwhile, the method can improve the calculation speed of the whole algorithm by calculating the characteristic state and characteristic energy of the molecular Hamilton quantity through a quantum computer; in addition, the method can achieve rapid convergence through a quantum computer and has stronger robustness to noise.
As an example, before the step of S100, as shown in fig. 8, the full quantum molecule processing method may further include:
s500, determining the Fermi Hamilton quantity of the target molecule based on the attribute information of atoms in the target molecule.
Specifically, the computer device may determine the fermi hamilton of the target molecule using a quantum computing open source software package according to the attribute information of atoms contained in the target molecule in a system of molecules, atoms, and the like. The attribute information of the atoms may be information of separation distances between different atoms in the target molecule, composition structures between different atoms, structure types, and the like. The Quantum computing open source software package can be Openfermin or Cambridge Quantum, and the like. The fermi hamilton above can be understood as a fermi operator.
S600, mapping and transforming the Fermi Hamiltonian to obtain a target molecule Hamiltonian, wherein the target molecule Hamiltonian is a bit Hamiltonian of a Hilbert space.
It can be understood that, since the operations of the quantum computer are based on unitary matrix operations, the computer device may map the fermi hamiltonian to obtain the target molecular hamiltonian. The mapping transformation described above may be understood as a process of format transformation. The above-mentioned target molecule Hamiltonian can be understood as a Paglie operator. The mapping transformation method may be a Jordan-Wigner transformation, a parity encoding transformation, a Bravyi-Kitaev transformation, or the like. The fermi-hamiltonian can be a particle number-based representation, and the transformed target molecular hamiltonian can be a unitary matrix (i.e., a direct product of the pauli matrices) based representation.
The full quantum molecule processing method can firstly convert the Hamiltonian into the target molecule Hamiltonian in a target format which can be processed by a quantum computer, so that the Hamiltonian of the target molecule can be directly processed by the quantum computer, the processing speed is accelerated, and the calculation speed of the whole algorithm is improved.
In order to facilitate understanding of those skilled in the art, the method for processing full-quantum molecules provided in the present application is described by taking an implementation subject as a computer device as an example, and specifically, the method includes:
(1) determining the fermi hamilton of the target molecule based on the attribute information of the atoms in the target molecule.
(2) And mapping and transforming the Fermi Hamiltonian to obtain a target molecule Hamiltonian, wherein the target molecule Hamiltonian is a bit Hamiltonian of a Hilbert space.
(3) And obtaining coding information and entanglement information based on the Hamiltonian of the target molecule.
(4) And carrying out coding processing on the initial state information through the coding information to obtain an initial quantum state.
(5) And carrying out entanglement processing on the initial quantum state through entanglement information to obtain an intermediate quantum state.
(6) And decoding the intermediate quantum state through the decoding information to obtain the target quantum state.
(7) And measuring the target quantum state based on the Palyy basis vector matrix, and determining the characteristic state of the Hamilton quantity of the target molecule.
(8) And determining the characteristic energy of the Hamiltonian of the target molecule through the initial characteristic state.
(9) And continuing to obtain the Hamiltonian of the target molecule until the characteristic can be converged, determining the current characteristic state as the initial characteristic state of the Hamiltonian of the target molecule, and determining the current characteristic energy as the initial characteristic energy of the Hamiltonian of the target molecule.
(10) And performing arithmetic operation on the target characteristic state and the target characteristic of the target molecule Hamiltonian to obtain an updated quantity.
(11) And updating the coding information according to the updating amount to obtain the updated coding information.
For the implementation processes of (1) to (11), reference may be specifically made to the description of the above embodiments, and the implementation principles and technical effects thereof are similar and are not described herein again.
It should be understood that although the various steps in the flow charts of fig. 2-8 are shown in order as indicated by the arrows, the steps are not necessarily performed in order as indicated by the arrows. The steps are not performed in the exact order shown and described, and may be performed in other orders, unless explicitly stated otherwise. Moreover, at least some of the steps in fig. 2-8 may include multiple steps or multiple stages, which are not necessarily performed at the same time, but may be performed at different times, which are not necessarily performed in sequence, but may be performed in turn or alternately with other steps or at least some of the other steps.
In one embodiment, as shown in fig. 9, there is provided an all-quantum-molecule information processing apparatus including: the system comprises an information acquisition module 11, a processing module 12, an updating module 13 and a cycle execution module 14, wherein:
the information acquisition module 11 is used for obtaining coding information and entanglement information according to the Hamiltonian of the target molecule;
the processing module 12 is configured to perform encoding processing, entanglement processing, decoding processing, and measurement processing on the encoded information and the entanglement information to obtain a target characteristic state and a target characteristic energy of a hamilton quantity of a target molecule;
the updating module 13 is configured to update the coding information according to the initial characteristic state and the initial characteristic energy of the target molecule hamiltonian amount to obtain updated coding information;
and the cycle execution module 14 is configured to determine the updated encoded information as encoded information, and continue to perform encoding processing, entanglement processing, decoding processing, and measurement processing on the encoded information and the entanglement information to obtain an initial feature state and an initial feature energy of the hamilton quantity of the target molecule until the target feature state and the target feature energy of the hamilton quantity of the target molecule are obtained.
The apparatus for processing full-quantum molecular information provided in this embodiment can perform the above method embodiments, and the implementation principle and technical effect are similar, which are not described herein again.
In one embodiment, the update module 13 includes: an arithmetic unit and an information updating unit, wherein:
the arithmetic unit is used for carrying out arithmetic operation on the initial characteristic state and the initial characteristic of the Hamiltonian of the target molecule to obtain an updated quantity;
and the information updating unit is used for updating the coding information according to the updating amount to obtain the updated coding information.
The apparatus for processing full-quantum molecular information provided in this embodiment can perform the above method embodiments, and the implementation principle and technical effect are similar, which are not described herein again.
In one embodiment, the processing module 12 includes: comprehensive processing unit, decoding processing unit and measurement processing unit, wherein:
the comprehensive processing unit is used for carrying out coding processing and entanglement processing according to the coding information and the entanglement information to obtain an intermediate quantum state;
the decoding processing unit is used for decoding the intermediate quantum state through the decoding information to obtain a target quantum state;
and the measurement processing unit is used for carrying out measurement processing on the target quantum state and determining the initial characteristic state and the initial characteristic energy of the Hamiltonian quantity of the target molecules.
The apparatus for processing full-quantum molecular information provided in this embodiment can perform the above method embodiments, and the implementation principle and technical effect are similar, which are not described herein again.
In one embodiment, the integrated processing unit comprises: an encoding processing subunit and an entanglement processing subunit, wherein:
the encoding processing subunit is used for encoding the initial state information through the encoding information to obtain an initial quantum state;
and the entanglement processing subunit is used for performing entanglement processing on the initial quantum state through entanglement information to obtain an intermediate quantum state.
The apparatus for processing full-quantum molecular information provided in this embodiment can perform the above method embodiments, and the implementation principle and technical effect are similar, which are not described herein again.
In one embodiment, the measurement processing unit includes: a measurement processing subunit and a feature ascertainment subunit, wherein:
the measurement processing subunit is used for carrying out measurement processing on the target quantum state according to the bubble-based vector matrix and determining the initial characteristic state of the Hamilton quantity of the target molecule;
and the target characteristic energy determining subunit is used for determining the initial characteristic energy of the Hamiltonian of the target molecule through the initial characteristic state.
The apparatus for processing full-quantum molecular information provided in this embodiment can perform the above method embodiments, and the implementation principle and technical effect are similar, which are not described herein again.
In one embodiment, the measurement processing unit includes: an initial feature state determining subunit, an initial feature energy determining subunit, and a loop processing subunit, wherein:
the initial characteristic state determining subunit is used for measuring the target quantum state based on the Poillite basis vector matrix and determining the characteristic state of the Hamilton quantity of the target molecule;
an initial characteristic energy determining subunit, configured to determine a characteristic energy of a hamilton quantity of the target molecule through the characteristic state;
and the circulating processing subunit is used for continuously acquiring the Hamiltonian of the target molecule until the characteristic can be converged, determining the current characteristic state as the initial characteristic state of the Hamiltonian of the target molecule, and determining the current characteristic state as the initial characteristic energy of the Hamiltonian of the target molecule.
The apparatus for processing full-quantum molecular information provided in this embodiment can perform the above method embodiments, and the implementation principle and technical effect are similar, which are not described herein again.
In one embodiment, the all-quantum-molecule information processing apparatus further includes: a Hamiltonian determination unit and a mapping transformation module, wherein:
the Hamiltonian determining module is used for determining the Fermi Hamiltonian of the target molecule according to the attribute information of atoms in the target molecule;
and the mapping transformation module is used for mapping and transforming the Fermi Hamiltonian to obtain a target molecule Hamiltonian, and the target molecule Hamiltonian is a bit Hamiltonian of a Hilbert space.
The apparatus for processing full-quantum molecular information provided in this embodiment can perform the above method embodiments, and the implementation principle and technical effect are similar, which are not described herein again.
For specific limitations of the all-quantum-molecule information processing apparatus, reference may be made to the above limitations of the all-quantum-molecule information processing method, which are not described herein again. The respective modules in the above-described full quantum molecular information processing apparatus may be wholly or partially implemented by software, hardware, and a combination thereof. The modules can be embedded in a hardware form or independent from a processor in the computer device, and can also be stored in a memory in the computer device in a software form, so that the processor can call and execute operations corresponding to the modules.
In one embodiment, a computer device is provided, comprising a memory and a processor, the memory having a computer program stored therein, the processor implementing the following steps when executing the computer program:
obtaining coding information and entanglement information based on the Hamiltonian of the target molecule;
carrying out encoding processing, entanglement processing, decoding processing and measurement processing through the encoding information and the entanglement information to obtain a target characteristic state and a target characteristic energy of a target molecule Hamilton quantity;
updating the coding information based on the target characteristic state and the target characteristic energy of the target molecule Hamiltonian quantity to obtain updated coding information;
and determining the updated coding information as coding information, and continuing to perform coding processing, entanglement processing, decoding processing and measurement processing through the coding information and the entanglement information to obtain a target characteristic state and a target characteristic energy of the target molecular Hamilton quantity until all the target characteristic states and all the target characteristic energies of the target molecular Hamilton quantity are obtained.
In one embodiment, a storage medium is provided having a computer program stored thereon, the computer program when executed by a processor implementing the steps of:
obtaining coding information and entanglement information based on the Hamiltonian of the target molecule;
carrying out encoding processing, entanglement processing, decoding processing and measurement processing through the encoding information and the entanglement information to obtain a target characteristic state and a target characteristic energy of a target molecule Hamilton quantity;
updating the coding information based on the target characteristic state and the target characteristic energy of the target molecule Hamiltonian quantity to obtain updated coding information;
and determining the updated coding information as coding information, and continuing to perform coding processing, entanglement processing, decoding processing and measurement processing through the coding information and the entanglement information to obtain a target characteristic state and a target characteristic energy of the target molecular Hamilton quantity until all the target characteristic states and all the target characteristic energies of the target molecular Hamilton quantity are obtained.
In one embodiment, a computer program product is provided, comprising a computer program which, when executed by a processor, performs the steps of:
obtaining coding information and entanglement information based on the Hamiltonian of the target molecule;
carrying out encoding processing, entanglement processing, decoding processing and measurement processing through the encoding information and the entanglement information to obtain a target characteristic state and a target characteristic energy of a target molecule Hamilton quantity;
updating the coding information based on the target characteristic state and the target characteristic energy of the target molecule Hamiltonian quantity to obtain updated coding information;
and determining the updated coding information as coding information, and continuing to perform coding processing, entanglement processing, decoding processing and measurement processing through the coding information and the entanglement information to obtain a target characteristic state and a target characteristic energy of the target molecular Hamilton quantity until all the target characteristic states and all the target characteristic energies of the target molecular Hamilton quantity are obtained.
It will be understood by those skilled in the art that all or part of the processes of the methods of the embodiments described above can be implemented by hardware instructions of a computer program, which can be stored in a non-volatile computer-readable storage medium, and when executed, can include the processes of the embodiments of the methods described above. Any reference to memory, storage, database or other medium used in the embodiments provided herein can include at least one of non-volatile and volatile memory. Non-volatile Memory may include Read-Only Memory (ROM), magnetic tape, floppy disk, flash Memory, optical storage, or the like. Volatile Memory can include Random Access Memory (RAM) or external cache Memory. By way of illustration and not limitation, RAM can take many forms, such as Static Random Access Memory (SRAM) or Dynamic Random Access Memory (DRAM), among others.
The technical features of the above embodiments can be arbitrarily combined, and for the sake of brevity, all possible combinations of the technical features in the above embodiments are not described, but should be considered as the scope of the present specification as long as there is no contradiction between the combinations of the technical features.
The above-mentioned embodiments only express several embodiments of the present application, and the description thereof is more specific and detailed, but not construed as limiting the scope of the invention. It should be noted that, for a person skilled in the art, several variations and modifications can be made without departing from the concept of the present application, which falls within the scope of protection of the present application. Therefore, the protection scope of the present patent shall be subject to the appended claims.
Claims (10)
1. A method for processing full-quantum molecular information, the method comprising:
obtaining coding information and entanglement information based on the Hamiltonian of the target molecule;
carrying out encoding processing, entanglement processing, decoding processing and measurement processing through the encoding information and the entanglement information to obtain an initial characteristic state and an initial characteristic energy of the Hamiltonian of the target molecule;
updating the coding information based on the initial characteristic state and the initial characteristic energy of the Hamiltonian of the target molecule to obtain updated coding information;
and determining the updated coding information as coding information, and continuing to execute coding processing, entanglement processing, decoding processing and measurement processing through the coding information and the entanglement information to obtain an initial characteristic state and an initial characteristic energy of the Hamiltonian of the target molecule until the target characteristic state and the target characteristic energy of the Hamiltonian of the target molecule are obtained.
2. The method of claim 1, wherein the updating the encoded information based on the initial feature state and the initial feature energy of the hamiltonian of the target molecule to obtain updated encoded information comprises:
performing arithmetic operation on the initial characteristic state and the initial characteristic of the target molecule Hamiltonian to obtain an updated quantity;
and updating the coding information according to the updating amount to obtain the updated coding information.
3. The method according to claim 1, wherein the obtaining of the initial feature state and the initial feature energy of the hamilton quantity of the target molecule by performing encoding processing, entanglement processing, decoding processing and measurement processing on the encoded information and the entanglement information comprises:
performing encoding processing and entanglement processing based on the encoding information and the entanglement information to obtain an intermediate quantum state;
decoding the intermediate quantum state through decoding information to obtain the target quantum state;
and measuring the target quantum state, and determining the initial characteristic state and the initial characteristic energy of the Hamiltonian quantity of the target molecule.
4. The method according to claim 3, wherein the performing encoding processing and entanglement processing based on the encoded information and the entanglement information to obtain intermediate quantum states comprises:
coding the initial state information through the coding information to obtain an initial quantum state;
and carrying out entanglement processing on the initial quantum state through the entanglement information to obtain the intermediate quantum state.
5. The method of claim 3 or 4, wherein the performing a measurement process on the target quantum state to determine an initial characteristic state and an initial characteristic energy of the hamiltonian of the target molecule comprises:
measuring the target quantum state based on a Poillite vector matrix, and determining an initial characteristic state of the Hamiltonian quantity of the target molecule;
and determining the initial characteristic energy of the Hamiltonian of the target molecule through the initial characteristic state.
6. The method of claim 3 or 4, wherein the performing a measurement process on the target quantum state to determine an initial characteristic state and an initial characteristic energy of the hamiltonian of the target molecule comprises:
measuring the target quantum state based on a Poillite vector matrix, and determining the characteristic state of the Hamiltonian quantity of the target molecule;
determining the characteristic energy of the Hamiltonian of the target molecule according to the characteristic state;
and continuing to obtain the target molecule Hamiltonian until the characteristic energy converges, determining the current characteristic state as the initial characteristic state of the target molecule Hamiltonian, and determining the current characteristic energy as the initial characteristic energy of the target molecule Hamiltonian.
7. The method of claim 1, further comprising:
determining a fermi hamilton of a target molecule based on attribute information of atoms in the target molecule;
and mapping and transforming the Fermi Hamiltonian to obtain the target molecule Hamiltonian, wherein the target molecule Hamiltonian is a bit Hamiltonian of a Hilbert space.
8. An apparatus for processing all-quantum-molecule information, the apparatus comprising:
the information acquisition module is used for acquiring coding information and entanglement information according to the Hamiltonian of the target molecule;
the processing module is used for carrying out encoding processing, entanglement processing, decoding processing and measurement processing on the encoding information and the entanglement information to obtain an initial characteristic state and an initial characteristic energy of the Hamiltonian of the target molecule;
the updating module is used for updating the coding information according to the initial characteristic state and the initial characteristic energy of the Hamiltonian of the target molecule to obtain updated coding information;
and the cycle execution module is used for determining the updated coding information as coding information, and continuing to execute the coding processing, the entanglement processing, the decoding processing and the measurement processing through the coding information and the entanglement information to obtain an initial characteristic state and an initial characteristic energy of the Hamilton quantity of the target molecule until the target characteristic state and the target characteristic energy of the Hamilton quantity of the target molecule are obtained.
9. A computer device comprising a memory and a processor, the memory storing a computer program, characterized in that the processor, when executing the computer program, implements the steps of the method according to any of claims 1-7.
10. A storage medium having a computer program stored thereon, the computer program, when being executed by a processor, performing the steps of the method as set forth in any one of claims 1-7.
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