基于量子计算的材料分子的反应活性的确定方法和系统
By calculating the influence factor of the dual-excitation operator to screen key operators and constructing the UCCSD hypothesis, the problem of high computational cost or limited accuracy in the existing technology is solved, and efficient and accurate prediction of material reactivity is achieved, which promotes the application of quantum computing in materials development.
Patent Information
- Authority / Receiving Office
- CN · China
- Patent Type
- Patents(China)
- Current Assignee / Owner
- BEIJING ZHONGKE ARCLIGHT QUANTUM SOFTWARE TECH CO LTD
- Filing Date
- 2025-09-09
- Publication Date
- 2026-07-17
AI Technical Summary
Existing technologies suffer from high computational costs or limited screening accuracy when screening key excitation operators for UCCSD, which hinders the practical application of VQE in predicting material reactivity.
By calculating the influence factor of each dual-excitation operator, dual-excitation operators with influence factors greater than a preset threshold are selected as key operators, the final UCCSD scheme is constructed, and the reactivity of the material is determined based on the quantum circuit.
It reduces the complexity of quantum circuit construction and operation, ensures the accuracy of the proposed UCCSD, improves the efficiency and accuracy of the VQE algorithm in predicting material reactivity, and promotes the practical application of quantum computing in this field.
Smart Images
Figure CN121415934B_ABST