Method and device for determining initial parameters of test state of target system and medium

Abstract

The invention discloses a target system test state initial parameter determination method and device and a medium, and the method comprises the steps: obtaining the Hamiltonian of a perturbation system, calculating the energy expression of the perturbation system according to the Hamiltonian of the target system, and calculating the initial parameter of the target system according to the Hamiltonian of the perturbation system and the energy expression of the perturbation system; according to the method, the second-order energy value of the perturbation system is calculated, the initial parameters of the test state of the target system are determined according to the second-order energy value of the perturbation system, support can be provided for calculation of the energy of the target system through quantum chemistry simulation, the calculation speed and the calculation precision are improved, and further development of quantum chemistry simulation application is promoted.

Description

technical field [0001] The invention belongs to the technical field of quantum computing, in particular to a method, device and medium for determining initial parameters of a test state of a target system. Background technique [0002] Quantum computer is a kind of physical device that follows the laws of quantum mechanics to perform high-speed mathematical and logical operations, store and process quantum information. When a device processes and computes quantum information and runs quantum algorithms, it is a quantum computer. Quantum computer has become a key technology under research because of its ability to deal with mathematical problems more efficiently than ordinary computers, for example, it can speed up the time to crack RSA keys from hundreds of years to hours. [0003] Quantum computing simulation is an analog computing that follows the laws of quantum mechanics by means of numerical computing and computer science. As a simulation program, it uses the high-spee...

AI Technical Summary

Problems solved by technology

However, in the face of the huge amount of calculation involved in computational chemistry, classical computers not only have limited capabilities in terms of calculation accuracy and calculation size, but also randomly set the initial parameters of the experimental state of the molecular system to be simulated, which will also lead to calculation time and calculation. The increase of the number of chemistries has limited the development of computational chemistry to a certain extent, resulting in weak applications for users to simulate and calculate chemical systems, and affecting the further development of quantum chemical simulation applications.

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