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Method and device for calculating ground state energy of chemical molecules, and computer storage medium

A technology of computational chemistry and chemical molecules, applied in the field of quantum computing, can solve problems that are not easy to realize, complex calculation methods, etc., and achieve the effect of strong practicability and versatility, simple operation, and easy realization

Active Publication Date: 2020-07-28
ORIGIN QUANTUM COMPUTING TECH (HEFEI) CO LTD
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Problems solved by technology

For the calculation of the ground state energy of chemical molecules, it is usually analyzed and solved based on quantum theory, so professional personnel with professional knowledge are required, the calculation method is complicated, and the calculation and analysis are specialized, which is not easy to realize

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  • Method and device for calculating ground state energy of chemical molecules, and computer storage medium
  • Method and device for calculating ground state energy of chemical molecules, and computer storage medium
  • Method and device for calculating ground state energy of chemical molecules, and computer storage medium

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Embodiment Construction

[0026] Embodiments of the present invention are described in detail below, and the embodiments described with reference to the drawings are exemplary, and embodiments of the present invention are described in detail below.

[0027] Quantum computing is a new type of computing mode that follows the laws of quantum mechanics to control quantum information units for calculation. Among them, the most basic principle of quantum computing is the principle of quantum mechanical state superposition. The principle of quantum mechanical state superposition makes the state of quantum information units can be It is in a superposition state of multiple possibilities, so that quantum information processing has greater potential in terms of efficiency than classical information processing. A quantum system contains several particles, and these particles move according to the laws of quantum mechanics, and the system is said to be in a certain quantum state in the state space. For chemical mol...

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Abstract

The invention discloses a method and a device for calculating ground state energy of chemical molecules, and a computer storage medium. The method is used for quantum calculation, and comprises the following steps: receiving a molecular model configuration instruction; generating each molecular model in a to-be-calculated molecular model group according to the molecular model configuration instruction; generating calculating parameters according to a parameter setting instruction; in response to a calculation instruction, calculating the energy of each molecular model according to the calculation parameters; and determining that the minimum energy of the molecular model in the to-be-calculated molecular model group is the ground state energy of the chemical molecule corresponding to the molecular model. According to the method and the device, the ground state energy of the chemical molecule can be calculated so as to determine the ground state of the chemical molecule and provide support for quantum calculation research. The method and the device are simple to operate and easy to implement.

Description

technical field [0001] The invention relates to the technical field of quantum computing, in particular to a method for calculating the ground state energy of chemical molecules, a device for calculating the ground state energy of chemical molecules, and a computer storage medium. Background technique [0002] When chemical molecules have different bond lengths, they have different molecular potential energies, that is, different energies. The ground state of chemical molecules is the lowest energy state that chemical molecules are in under normal conditions, and it is also the most stable state. The calculation of the ground state energy of chemical molecules is usually analyzed and solved based on quantum theory, so professional personnel with professional knowledge are required, the calculation method is complicated, and the calculation and analysis are specialized, which is not easy to realize. Contents of the invention [0003] The present invention aims to solve at ...

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C10/00
CPCG16C10/00Y02P90/30
Inventor 李叶
Owner ORIGIN QUANTUM COMPUTING TECH (HEFEI) CO LTD
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