Molecular dynamics quantum variation simulation method and device

Through the molecular dynamics quantum variation simulation method, the evolution of the molecular system is simulated by using shallow quantum circuits to solve the problem of failure of traditional simulation methods under high energy and high speed conditions, and efficient molecular dynamics simulation is achieved, reducing the demand for computing resources.

CN119811513AActive Publication Date: 2025-04-11PEKING UNIV
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Patent Information

Application Number
CN202510292462.3
Authority / Receiving Office
CN · China
Patent Type
Applications(China)
Current Assignee / Owner
Filing Date
2025-03-12
Publication Date
2025-04-11
Estimated Expiration
2045-03-12

AI Technical Summary

Technical Problem

Traditional molecular dynamics simulation methods fail under high-energy and high-speed conditions, and quantum computing simulation algorithms require deep quantum circuits, resulting in huge demand for computing resources.

Method used

The molecular dynamics quantum variation simulation method is used to measure and sample the initial quantum states of the target molecular system under the spatial basis vector, and a set of position basis vectors is obtained, and a parameterized quantum circuit in unitary format is constructed, including parameters to be optimized, to simulate the evolution of the molecular system in momentum and position space.

Benefits of technology

Simulating the evolution of long-term quantum systems on shallower quantum circuits has alleviated the demand for quantum equipment resources, improved computing accuracy, and effectively dealt with molecular dynamics problems under high-energy and high-speed conditions.

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Abstract

The invention provides a molecular dynamics quantum variation simulation method and device.The molecular dynamics quantum variation simulation method comprises the steps that an initial quantum state of a target molecular system is measured to obtain a position basis vector set, then the position basis vector set and momentum basis vectors of the initial quantum state are used for constructing a parameterized quantum circuit, and the parameterized quantum circuit is obtained; and iteratively updating the parameters in the parameterized quantum circuit until the target evolution time is reached, thereby obtaining the final quantum state of the target molecular system. According to the method, a large-scale molecular simulation problem can be solved on a shallow quantum circuit, it is guaranteed that the circuit depth is only related to the Hamiltonian of a system and does not increase along with simulation time, and due to the fact that the depth of the quantum circuit is not related to evolution time, the quantum circuit depth can be improved. The method provided by the invention can be applied to simulating the processes of structural evolution, phase change and the like of the material under a long time scale.
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