Molecular system ground state energy value output method, medium, system and related equipment

By splitting the molecular system into small fragments and iteratively adjusting the chemical potential value, combined with the variational quantum eigensolver and embedded Hamiltonian, the problem of exponential growth in computing resource requirements for large molecular systems is solved, and efficient and accurate calculation of ground state energy values ​​is achieved.

CN120613018APending Publication Date: 2025-09-09ORIGIN QUANTUM COMPUTING TECH (HEFEI) CO LTD
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Patent Information

Application Number
CN202410261994.6
Authority / Receiving Office
CN · China
Patent Type
Applications(China)
Current Assignee / Owner
Filing Date
2024-03-07
Publication Date
2025-09-09

AI Technical Summary

Technical Problem

Existing quantum chemistry methods face the problem of exponential growth in computing resource requirements when calculating the ground state energy values ​​of macromolecular systems, resulting in high computing costs and difficulty in scalability.

Method used

The molecular system is split into multiple small fragments, and the ground state energy value and electron number of each fragment are calculated separately. The total electron number of the fragment is matched with the original system by iteratively adjusting the chemical potential value, and accurate calculations are performed using the variational quantum eigensolver and embedded Hamiltonian.

Benefits of technology

The scalability and accuracy of the calculation results of the ground state energy values ​​of molecular systems are improved, and the complexity and resource requirements of the calculation of large molecular systems are reduced.

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Abstract

The invention provides a molecular system ground state energy value output method, a medium, a system and related equipment, and the method comprises the steps: calculating the ground state energy value and the electron number of a fragment according to a specified chemical potential value for each fragment corresponding to a molecular system; iteratively adjusting the chemical potential value by using the total electron number calculated according to the fragments and the total electron number of the molecular system to obtain a target chemical potential value and a ground state energy value of each fragment corresponding to the target chemical potential value; and calculating and outputting the ground state energy value of the molecular system based on the ground state energy value of each fragment corresponding to the target chemical potential value. According to the method, the large molecular system is divided into the small fragments for calculation, the ground state energy value of each fragment is obtained through accurate calculation, the ground state energy value of the whole molecular system can be calculated with high precision in combination with the chemical potential value subjected to iterative adjustment, and the expandability and accuracy of the calculation result are improved.
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