CN115511091A - Method and device for solving energy of any eigenstate of molecular system based on quantum computation - Google Patents

Method and device for solving energy of any eigenstate of molecular system based on quantum computation Download PDF

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CN115511091A
CN115511091A CN202211164685.4A CN202211164685A CN115511091A CN 115511091 A CN115511091 A CN 115511091A CN 202211164685 A CN202211164685 A CN 202211164685A CN 115511091 A CN115511091 A CN 115511091A
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谢晴兴
赵焱
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Wuhan University WHU
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Abstract

The invention discloses a method and a device for solving any eigenstate energy of a molecular system based on quantum computation, wherein the method is to compute any eigenstate energy on a general quantum computer
Figure DDA0003860847310000011
Method of normalizing energy of quantum states, wherein
Figure DDA0003860847310000012
Is the Hamiltonian of any quantum system,
Figure DDA0003860847310000013
for the initial reference state, n is a positive integer. By taking different values of τ, with increasing n, normalized
Figure DDA0003860847310000014
The quantum state will converge to have a maximum
Figure DDA0003860847310000015
Operator eigenvalue AND
Figure DDA0003860847310000016
States having a certain overlap
Figure DDA0003860847310000017
Operator eigenstates. Thus, by taking different values of τ, the method can be used to determine the individual eigenstates of the Hamiltonian.

Description

Method and device for solving energy of any eigenstate of molecular system based on quantum computation
Technical Field
The invention relates to the technical field of quantum computation, in particular to a method and a device for solving any eigen-state energy of a molecular system based on quantum computation.
Background
Quantum computing and classical computing have completely different computational paradigms, and in the face of the problem that classical computing is difficult to solve, quantum computing has huge potential, most typically quantum chemistry, and one of the core problems of quantum chemistry is to solve the energy of each eigen state of a molecular system. The prior art also lacks an effective calculation method.
Disclosure of Invention
The invention provides a method and a device for solving any eigenstate energy of a molecular system based on quantum computing, which are used for solving or at least partially solving the technical problem that the solution of any eigenstate energy of the molecular system cannot be realized in the prior art.
In order to solve the technical problems, the invention provides a method for solving the energy of any eigenstate of a molecular system based on quantum computation in a first aspect, which comprises the following steps:
s1: introducing auxiliary qubits, the construction being controlled by the auxiliary qubits
Figure RE-GDA0003929147760000011
Evolved quantum logic gate and
Figure RE-GDA0003929147760000012
the quantum logic gate is evolved and the quantum logic gate,
Figure RE-GDA0003929147760000013
the evolution quantum circuit is a time evolution quantum logic gate with an evolution time of tau,
Figure RE-GDA0003929147760000014
the evolution quantum circuit is a time evolution quantum logic gate with the evolution time of-tau;
s2: constructing a quantum network for generating a reference state and two different quantum logic gates H 'and S, wherein H' is a Hadmard gate in quantum computing;
s3: constructing a target quantum circuit from the evolved quantum logic gate, the quantum network for generating the reference state, and the two different quantum logic gates, wherein,
Figure RE-GDA0003929147760000015
evolved quantum logic gate and
Figure RE-GDA0003929147760000016
the two quantum logic gates H' and one quantum logic gate S form a unit, the first unit is connected with the quantum network for generating the reference state,
Figure RE-GDA0003929147760000017
The second unit is connected with the evolvable quantum logic gate
Figure RE-GDA0003929147760000018
Evolvement quantum logic gate connections;
s4: and solving any eigenstate energy of a molecular system by using a target quantum circuit.
In one embodiment, in the target quantum circuit in S3, a first unit and is composed of two quantum logic gates H' and one quantum logic gate S
Figure RE-GDA0003929147760000021
The evolvement quantum logic gates are in a first connection mode, and the first connection mode only carries out the logic operation of time evolution when the state of the control quantum bit is 1, or else, does not carry out any operation;
a second unit composed of two quantum logic gates H' and a quantum logic gate S, and
Figure RE-GDA0003929147760000022
the second connection mode is adopted among the evolved quantum logic gates, and the second connection mode is only used for controlling the quantum bitIs 0, the time-evolving logical operation is performed, otherwise no operation is performed.
In one embodiment, the energy of any eigenstate of the molecular system in S4 comprises
Figure RE-GDA0003929147760000023
The normalized energy of the quantum state is calculated in the following way:
Figure RE-GDA0003929147760000024
Figure RE-GDA0003929147760000025
represents the combination coefficient of the image data and the image data,
Figure RE-GDA0003929147760000026
is an operator
Figure RE-GDA0003929147760000027
About the quantum state
Figure RE-GDA0003929147760000028
In the expectation that the position of the target is not changed,
Figure RE-GDA0003929147760000029
is an operator
Figure RE-GDA00039291477600000210
About quantum state
Figure RE-GDA00039291477600000211
In the expectation that the position of the target is not changed,
Figure RE-GDA00039291477600000212
in the quantum state
Figure RE-GDA00039291477600000213
The energy of (a).
In one embodiment, S4 comprises:
under different n values, respectively solving by using target quantum circuit
Figure RE-GDA00039291477600000214
Items and
Figure RE-GDA00039291477600000215
an item; and use
Figure RE-GDA00039291477600000216
In the expression of
Figure RE-GDA00039291477600000217
Normalized energy of quantum state;
when calculated
Figure RE-GDA00039291477600000218
The normalized energy of the quantum state tends to converge with the increase of the n value, and the energy obtained by calculation is the eigen energy of the corresponding eigen state.
Based on the same inventive concept, the second aspect of the present invention provides an apparatus for solving the energy of any eigenstate of a molecular system based on quantum computation, comprising:
an evolvable quantum logic gate construction module used for introducing auxiliary quantum bits and constructing the structure controlled by the auxiliary quantum bits
Figure RE-GDA00039291477600000219
Evolved quantum logic gate and
Figure RE-GDA00039291477600000220
the quantum logic gate is evolved and the quantum logic gate,
Figure RE-GDA00039291477600000221
the evolution quantum circuit is a time evolution quantum logic gate with an evolution time of tau,
Figure RE-GDA0003929147760000031
the evolution quantum circuit is a time evolution quantum logic gate with the evolution time of-tau;
the quantum logic gate construction module is used for constructing a quantum network for generating a reference state and two different quantum logic gates H 'and S, wherein H' is a Hadmard gate in quantum computation;
a target quantum circuit construction module for constructing a target quantum circuit from the evolved quantum logic gate, the quantum network for generating the reference state, and the two different quantum logic gates, wherein,
Figure RE-GDA0003929147760000032
evolved quantum logic gate and
Figure RE-GDA0003929147760000033
the two quantum logic gates H' and one quantum logic gate S form a unit, and the first unit is connected with the quantum network for generating the reference state,
Figure RE-GDA0003929147760000034
The second unit is connected with the evolvable quantum logic gate
Figure RE-GDA0003929147760000035
Evolvement quantum logic gate connections;
and the any eigenstate energy solving module is used for solving any eigenstate energy of the molecular system by using the target quantum circuit.
Based on the same inventive concept, a third aspect of the present invention provides a computer-readable storage medium, on which a computer program is stored, which when executed, performs the method of the first aspect.
Based on the same inventive concept, a fourth aspect of the present invention provides a computer device comprising a memory, a processor and a computer program stored on the memory and executable on the processor, the processor implementing the method of the first aspect when executing the program.
Compared with the prior art, the invention has the advantages and beneficial technical effects as follows:
the method introduces auxiliary quantum bit to construct the quantum bit controlled by the auxiliary quantum bit
Figure RE-GDA0003929147760000036
Evolving quantum logic gates and
Figure RE-GDA0003929147760000037
evoluting a quantum logic gate, and constructing a quantum network for generating a reference state and two different quantum logic gates H' and S; and then constructing a target quantum circuit according to the evolved quantum logic gate, the quantum network for generating the reference state and the two different quantum logic gates, and solving any eigen-state energy of the molecular system by using the target quantum circuit, so that the effective calculation of the any eigen-state energy of the molecular system can be realized.
Drawings
In order to more clearly illustrate the embodiments of the present invention or the technical solutions in the prior art, the drawings used in the description of the embodiments or the prior art will be briefly introduced below, and it is obvious that the drawings in the following description are some embodiments of the present invention, and for those skilled in the art, other drawings can be obtained according to these drawings without creative efforts.
FIG. 1 is a schematic diagram of a target quantum circuit in an embodiment of the invention;
FIG. 2 is a diagram obtained by solving
Figure RE-GDA0003929147760000041
A plot of normalized energy of quantum states versus τ value;
FIG. 3 is a schematic structural diagram of a computer-readable storage medium according to an embodiment of the present invention;
fig. 4 is a schematic structural diagram of a computer device according to an embodiment of the present invention.
Detailed Description
The invention aims to provide a novel quantum computing method which can compute any quantity
Figure RE-GDA0003929147760000042
The normalized energy of the quantum state, and the calculation of the normalized energy can effectively solve the energy of any eigenstate of a molecular system.
In order to make the objects, technical solutions and advantages of the embodiments of the present invention clearer, the technical solutions in the embodiments of the present invention will be clearly and completely described below with reference to the drawings in the embodiments of the present invention, and it is obvious that the described embodiments are some, but not all embodiments of the present invention. All other embodiments, which can be obtained by a person skilled in the art without making any creative effort based on the embodiments in the present invention, belong to the protection scope of the present invention.
Example one
The embodiment of the invention provides a method for solving any eigenstate energy of a molecular system based on quantum computation, which comprises the following steps:
s1: introducing auxiliary qubits, the construction being controlled by the auxiliary qubits
Figure RE-GDA0003929147760000043
Evolved quantum logic gate and
Figure RE-GDA0003929147760000044
the quantum logic gate is evolved and the quantum logic gate,
Figure RE-GDA0003929147760000045
the evolution quantum circuit is a time evolution quantum logic gate with an evolution time of tau,
Figure RE-GDA0003929147760000046
the evolution quantum circuit is a time evolution quantum logic gate with the evolution time of-tau;
s2: constructing a quantum network for generating a reference state and two different quantum logic gates H 'and S, wherein H' is a Hadmard gate (Aldamard gate) in quantum computing;
s3: based on an evolved quantum logic gate, a quantum network for generating a reference state and two different quantum logic gatesA target quantum circuit is built, wherein,
Figure RE-GDA0003929147760000047
evolved quantum logic gate and
Figure RE-GDA0003929147760000048
the two quantum logic gates H' and one quantum logic gate S form a unit, and the first unit is connected with the quantum network for generating the reference state,
Figure RE-GDA0003929147760000049
An evolutionary quantum logic gate connected to the second unit and
Figure RE-GDA00039291477600000410
evolvement quantum logic gate connections;
s4: and solving any eigenstate energy of a molecular system by using a target quantum circuit. .
Specifically, steps S1 to S3 are to construct a target quantum circuit, and step S4 is to solve for any eigenstate energy by using the target quantum circuit. Wherein, the energy of any eigenstate of the molecular system comprises the energy of a ground state and an excited state. In the practical application process, the solution of any eigenstate energy of the molecule can be used for helping to calculate the property of the molecule and understand the mechanism of chemical reaction, and has important guiding significance for material design and manufacture.
Hartree-Fock calculations of the target molecular system were performed on a classical computer, and the Hamiltonian was then expressed as a form of quadratic quantization under the molecular orbitals, as follows:
Figure RE-GDA0003929147760000051
wherein the content of the first and second substances,
Figure RE-GDA00039291477600000511
to calculate the Hamiltonian of the system, h nuc Is the repulsive energy between the nuclei of an atom,
Figure RE-GDA0003929147760000052
the generation operators for the p/q tracks respectively,
Figure RE-GDA0003929147760000053
annihilation operators, respectively, of q/r/s tracks, p/q/r/s corresponding to different tracks.
The Hamiltonian of the molecular system is converted by Jordan-Wigner or Bravyi-Kitaev
Figure RE-GDA0003929147760000054
And
Figure RE-GDA0003929147760000055
the operator maps into a series of Pauli strings
Figure RE-GDA0003929147760000056
The Hamiltonian can be expressed as follows:
Figure RE-GDA0003929147760000057
where i denotes different pauli strings, λ i Refers to different pauli strings
Figure RE-GDA0003929147760000058
Linear combination coefficients of (c).
In one embodiment, in the target quantum circuit in S3, a first unit and is composed of two quantum logic gates H' and one quantum logic gate S
Figure RE-GDA0003929147760000059
The evolvement quantum logic gates are in a first connection mode, and the first connection mode only carries out the logic operation of time evolution when the state of the control quantum bit is 1, or else, does not carry out any operation;
a second unit composed of two quantum logic gates H' and a quantum logic gate S, and
Figure RE-GDA00039291477600000510
and a second connection mode is adopted among the evolved quantum logic gates, and the connection mode carries out the logic operation of time evolution only when the state of the control quantum bit is 0, otherwise, no operation is carried out.
Fig. 1 is a schematic structural diagram of a target quantum circuit according to an embodiment of the present invention.
In the figure, q 0 ,q 1 …q n Representing different qubits.
Figure RE-GDA0003929147760000061
Representation for generating reference states
Figure RE-GDA0003929147760000062
H' and S respectively represent two different quantum logic gates, the two quantum logic gates are single bit gates, and the action effect of the single bit gate can be represented by a 2 x 2 matrix
Figure RE-GDA0003929147760000063
And
Figure RE-GDA0003929147760000064
representing a time-evolving quantum logic gate, the evolution time of the two is tau and-, the two logic gates are both connected with a q0 quantum circuit, the quantum logic gate representing the time evolution is controlled by a q0 qubit, and a solid circle (which is a first connection mode) represents that the time-evolving logic operation is performed only when the state of the control qubit (q 0 qubit) is 1, otherwise no operation is performed; the open circle (second middle connection mode) represents a logical operation that performs time evolution only when the state of the control qubit (q 0 qubit) is 0, and otherwise no operation is performed. -Z stands for measurement gate as Pauli negative Z matrix, generation HThe table measures the hamiltonian.
In one embodiment, the energy of any eigenstate of the molecular system in S4 comprises
Figure RE-GDA0003929147760000065
The normalized energy of the quantum state is calculated in the following way:
Figure RE-GDA0003929147760000066
Figure RE-GDA0003929147760000067
representing the coefficients of the combination, and,
Figure RE-GDA0003929147760000068
is an operator
Figure RE-GDA0003929147760000069
About quantum state
Figure RE-GDA00039291477600000610
In the expectation of the above-mentioned method,
Figure RE-GDA00039291477600000611
operator for
Figure RE-GDA00039291477600000612
About quantum state
Figure RE-GDA00039291477600000613
In the expectation that the position of the target is not changed,
Figure RE-GDA00039291477600000614
is a quantum state
Figure RE-GDA00039291477600000615
The energy of (a).
In one embodiment, S4 comprises:
at different values of n, using target quantum electricityWay resolution
Figure RE-GDA00039291477600000616
Items and
Figure RE-GDA00039291477600000617
an item; and use
Figure RE-GDA00039291477600000618
In the expression of
Figure RE-GDA00039291477600000619
Normalized energy of quantum state;
when calculated
Figure RE-GDA00039291477600000620
The normalized energy of the quantum state tends to converge with the increase of the n value, and the energy obtained by calculation is the intrinsic energy of the corresponding eigen state.
In the specific implementation process, the results of the two solved terms are substituted into
Figure RE-GDA00039291477600000621
In the expression, can obtain
Figure RE-GDA0003929147760000071
The process is repeated at different values of n for the normalized energy of the quantum state. When calculated
Figure RE-GDA0003929147760000072
The normalized energy of the quantum state tends to converge with increasing value of n, indicating that normalization is performed
Figure RE-GDA0003929147760000073
The quantum state has converged to the Hamiltonian
Figure RE-GDA0003929147760000074
The calculated energy is the eigen energy of the eigen state. Take different values of τ, possiblyDifferent convergence results, i.e., different eigenvalues, are obtained.
The method provided by the invention is illustrated by a specific example.
With H 4 The molecular system (STO-3G group) was used as an example to calculate the energy of its eigenstates. Expressing the Hamiltonian of the molecular system as a series of Pauli strings by Jordan-Wigner or Bravyi-Kitaev transformations
Figure RE-GDA0003929147760000075
Linear combinations of (3). Reference state
Figure RE-GDA0003929147760000076
Set to the Hartree-Fock state,
Figure RE-GDA0003929147760000077
the normalized energy of a quantum state can be expressed as:
Figure RE-GDA0003929147760000078
introducing an auxiliary quantum bit to construct a quantum circuit as shown in FIG. 1, and substituting the integer from 0 to n-1 to obtain k value into the quantum circuit for obtaining k values of different values
Figure RE-GDA0003929147760000079
The value of the term. After the quantum state is made by the quantum circuit in fig. 1, it should be found
Figure RE-GDA00039291477600000710
To obtain
Figure RE-GDA00039291477600000711
Value of the term, take
Figure RE-GDA00039291477600000712
To obtain
Figure RE-GDA00039291477600000713
The value of the term. Substituting the calculated result into the above formula
Figure RE-GDA00039291477600000714
In the expression, can obtain
Figure RE-GDA00039291477600000715
Normalized energy of quantum state.
Figure RE-GDA00039291477600000716
Is a matrix of the Paglie Z,
Figure RE-GDA00039291477600000717
is a matrix of the unit, and is,
Figure RE-GDA00039291477600000718
is the Hamiltonian.
When n takes 100, the Hartree-Fock state is a reference state
Figure RE-GDA00039291477600000719
In the case of (2), different values of τ are taken to obtain
Figure RE-GDA00039291477600000720
The curve for the value of τ is shown in FIG. 2. When τ takes some value, calculated
Figure RE-GDA00039291477600000721
The results show a clear convergence trend, with different convergence values corresponding to the eigenenergies of different eigenstates. Taking different reference states
Figure RE-GDA00039291477600000722
And different values of tau, different eigenstates can be obtained.
Example two
Based on the same inventive concept, the present embodiment provides a device for solving the energy of any eigenstate of a molecular system based on quantum computation, which includes:
an evolvable quantum logic gate construction module for introducing auxiliary quantum bit and constructing the quantum logic gate controlled by the auxiliary quantum bit
Figure RE-GDA0003929147760000081
Evolved quantum logic gate and
Figure RE-GDA0003929147760000082
the quantum logic gate is evolved and the quantum logic gate,
Figure RE-GDA0003929147760000083
the evolution quantum circuit is a time evolution quantum logic gate with an evolution time tau,
Figure RE-GDA0003929147760000084
the evolution quantum circuit is a time evolution quantum logic gate with the evolution time of-tau;
the quantum logic gate construction module is used for constructing a quantum network for generating a reference state and two different quantum logic gates H' and S;
a target quantum circuit construction module for constructing a target quantum circuit based on the evolved quantum logic gate, the quantum network for generating the reference state, and the two different quantum logic gates, wherein,
Figure RE-GDA0003929147760000085
evolved quantum logic gate and
Figure RE-GDA0003929147760000086
the two quantum logic gates H' and one quantum logic gate S form a unit, the first unit is connected with the quantum network for generating the reference state,
Figure RE-GDA0003929147760000087
An evolutionary quantum logic gate connected to the second unit and
Figure RE-GDA0003929147760000088
evolution volumeA sub logic gate connection;
and the any eigenstate energy solving module is used for solving any eigenstate energy of the molecular system by using the target quantum circuit.
Since the device described in the second embodiment of the present invention is a device used for implementing the method for solving the energy of any eigen state of a molecular system based on quantum computation in the first embodiment of the present invention, a person skilled in the art can understand the specific structure and deformation of the device based on the method described in the first embodiment of the present invention, and thus details are not described herein again. All the devices adopted in the method in the first embodiment of the invention belong to the protection scope of the invention.
EXAMPLE III
Based on the same inventive concept, please refer to fig. 3, the present invention further provides a computer readable storage medium 300, on which a computer program 311 is stored, which when executed implements the method as described in the first embodiment.
Since the computer-readable storage medium introduced in the third embodiment of the present invention is a computer-readable storage medium used for implementing the method for solving the energy of any eigen state of the molecular system based on quantum computation in the first embodiment of the present invention, based on the method introduced in the first embodiment of the present invention, a person skilled in the art can understand the specific structure and deformation of the computer-readable storage medium, and thus, details are not described herein. Any computer readable storage medium used in the method of the first embodiment of the present invention falls within the intended scope of the present invention.
Example four
Based on the same inventive concept, please refer to fig. 4, the present application further provides a computer device, which includes a memory 401, a processor 402, and a computer program 403 stored in the memory and running on the processor, and the processor implements the method of the first embodiment when executing the above program.
Since the computer device described in the fourth embodiment of the present invention is a computer device used for implementing the method for solving the energy of any eigen state of the molecular system based on quantum computation in the first embodiment of the present invention, a person skilled in the art can understand the specific structure and deformation of the computer device based on the method described in the first embodiment of the present invention, and thus details are not described here. All the computer devices used in the method of the first embodiment of the present invention are within the scope of the present invention.
As will be appreciated by one skilled in the art, embodiments of the present invention may be provided as a method, system, or computer program product. Accordingly, the present invention may take the form of an entirely hardware embodiment, an entirely software embodiment or an embodiment combining software and hardware aspects. Furthermore, the present invention may take the form of a computer program product embodied on one or more computer-usable storage media (including, but not limited to, disk storage, CD-ROM, optical storage, and the like) having computer-usable program code embodied therein.
The present invention has been described with reference to flowchart illustrations and/or block diagrams of methods, apparatus (systems), and computer program products according to embodiments of the invention. It will be understood that each flow and/or block of the flow diagrams and/or block diagrams, and combinations of flows and/or blocks in the flow diagrams and/or block diagrams, can be implemented by computer program instructions. These computer program instructions may be provided to a processor of a general purpose computer, special purpose computer, embedded processor, or other programmable data processing apparatus to produce a machine, such that the instructions, which execute via the processor of the computer or other programmable data processing apparatus, create means for implementing the functions specified in the flowchart flow or flows and/or block diagram block or blocks.
While preferred embodiments of the present invention have been described, additional variations and modifications in those embodiments may occur to those skilled in the art once they learn of the basic inventive concepts. Therefore, it is intended that the appended claims be interpreted as including the preferred embodiment and all changes and modifications that fall within the scope of the invention.
It will be apparent to those skilled in the art that various modifications and variations can be made in the embodiments of the present invention without departing from the spirit or scope of the embodiments of the invention. Thus, if such modifications and variations of the embodiments of the present invention fall within the scope of the claims of the present invention and their equivalents, the present invention is also intended to encompass such modifications and variations.

Claims (7)

1. A method for solving any eigenstate energy of a molecular system based on quantum computing is characterized by comprising the following steps:
s1: introducing auxiliary qubits, the construction being controlled by the auxiliary qubits
Figure FDA0003860847280000011
Evolved quantum logic gate and
Figure FDA00038608472800000119
the quantum logic gate is evolved and the quantum logic gate,
Figure FDA00038608472800000117
the evolution quantum circuit is a time evolution quantum logic gate with an evolution time of tau,
Figure FDA00038608472800000118
the evolution quantum circuit is a time evolution quantum logic gate with the evolution time of-tau;
s2: constructing a quantum network for generating a reference state and two different quantum logic gates H 'and S, wherein H' is a Hadmard gate in quantum computing;
s3: constructing a target quantum circuit from the evolved quantum logic gate, the quantum network for generating the reference state, and the two different quantum logic gates, wherein,
Figure FDA00038608472800000120
evolved quantum logic gate and
Figure FDA00038608472800000121
the two quantum logic gates H' and one quantum logic gate S form a unit, the first unit is connected with the quantum network for generating the reference state,
Figure FDA00038608472800000122
The second unit is connected with the evolvable quantum logic gate
Figure FDA00038608472800000123
Evolvement quantum logic gate connections;
s4: and solving any eigenstate energy of a molecular system by using a target quantum circuit.
2. The method for solving the energy of any eigenstate of a molecular system based on quantum computation of claim 1, wherein in the target quantum circuit in S3, a first unit and formed by two quantum logic gates H' and one quantum logic gate S
Figure FDA00038608472800000124
The evolvement quantum logic gates are in a first connection mode, and the first connection mode only carries out the logic operation of time evolution when the state of the control quantum bit is 1, or else, does not carry out any operation;
a second unit composed of two quantum logic gates H' and a quantum logic gate S, and
Figure FDA00038608472800000125
and a second connection mode is adopted among the evolutionary quantum logic gates, the connection mode carries out the logic operation of time evolution only when the state of the control quantum bit is 0, and otherwise, no operation is carried out.
3. The method for solving for energy of any eigenstate of a molecular system based on quantum computation of claim 1, wherein the energy of any eigenstate of a molecular system in S4 comprises
Figure FDA00038608472800000126
The normalized energy of the quantum state is calculated in the following way:
Figure FDA0003860847280000012
Figure FDA0003860847280000013
representing the coefficients of the combination, and,
Figure FDA0003860847280000014
operator for
Figure FDA0003860847280000015
About quantum state
Figure FDA0003860847280000016
In the expectation of the above-mentioned method,
Figure FDA0003860847280000017
is an operator
Figure FDA0003860847280000018
Figure FDA0003860847280000019
About the quantum state
Figure FDA00038608472800000110
In the expectation of the above-mentioned method,
Figure FDA00038608472800000111
in the quantum state
Figure FDA00038608472800000112
The energy of (a).
4. The method for solving for the energy of any eigenstate of a molecular system based on quantum computation of claim 2, wherein S4 comprises:
under different n values, respectively solving by using a target quantum circuit
Figure FDA00038608472800000113
Items and
Figure FDA00038608472800000114
an item; and use
Figure FDA00038608472800000115
In the expression of (1), get
Figure FDA00038608472800000116
Normalized energy of quantum state;
when calculated
Figure FDA0003860847280000021
The normalized energy of the quantum state tends to converge with the increase of the n value, and the energy obtained by calculation is the intrinsic energy of the corresponding eigen state.
5. A device for solving any eigenstate energy of a molecular system based on quantum computing is characterized by comprising:
an evolvable quantum logic gate construction module used for introducing auxiliary quantum bits and constructing the structure controlled by the auxiliary quantum bits
Figure FDA0003860847280000022
Evolving quantum logic gates and
Figure FDA0003860847280000023
the quantum logic gate is evolved and the quantum logic gate,
Figure FDA0003860847280000024
the evolution quantum circuit is a time evolution quantum logic gate with an evolution time of tau,
Figure FDA0003860847280000025
evolving quantum circuits to evolve time-tA quantized quantum logic gate;
the quantum logic gate construction module is used for constructing a quantum network for generating a reference state and two different quantum logic gates H 'and S, wherein H' is a Hadmard gate in quantum computation;
a target quantum circuit construction module for constructing a target quantum circuit based on the evolved quantum logic gate, the quantum network for generating the reference state, and the two different quantum logic gates, wherein,
Figure FDA0003860847280000026
evolved quantum logic gate and
Figure FDA0003860847280000027
the two quantum logic gates H' and one quantum logic gate S form a unit, and the first unit is connected with the quantum network for generating the reference state,
Figure FDA0003860847280000028
The second unit is connected with the evolvable quantum logic gate
Figure FDA0003860847280000029
Evolvement quantum logic gate connections;
and the any eigenstate energy solving module is used for solving any eigenstate energy of the molecular system by using the target quantum circuit.
6. A computer-readable storage medium, on which a computer program is stored, characterized in that the program, when executed, implements the method of any one of claims 1 to 4.
7. A computer device comprising a memory, a processor and a computer program stored on the memory and executable on the processor, characterized in that the processor implements the method according to any of claims 1 to 4 when executing the program.
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