预测分子动力学中力修正的能量与结构响应
Predicting energy and structural response to force correction in molecular dynamics
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- School of Materials Science and Engineering, Beihang University（北京航空航天大学材料科学与工程学院）
- National Key Laboratory of Artificial Intelligence for Material Science, Beihang University（北京航空航天大学人工智能材料科学全国重点实验室）
- Tianmushan Laboratory, Beihang University（北京航空航天大学天目山实验室）
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中文总结 AI 辅助
本研究通过测量共享参考轨迹上的响应系数，预测力修正对能量交换和结构统计的影响，并在非谐链、硅和SnSe中验证，为分子动力学中参考信息的选择提供物理基础。
中文摘要 AI 辅助
我们通过在共享参考轨迹上测量主导响应系数，预测力修正如何改变能量交换和结构统计。剩余功率和位移维里项区分了能量转移与恢复力变化（包括间歇性参考更新）的影响。独立模拟随后检验了预测的动能和构型偏移。一项匹配时间表的实验表明，参考时间的选择通过其与演化状态的耦合影响加热过程。在非谐链中，位移维里项预测了仅基于功率描述所遗漏的结构偏移。硅中的局域力常数预测了一种互补的方向性权衡：标量校准修复了光学运动，但降低了本已准确的低频方向。完整的非线性轨迹证实了这一权衡，并区分了静态曲率修正和重复参考脉冲的益处。正交晶系硒化锡（SnSe）中的独立有限温度积分支持了从单独参考计算预测的构型响应方向。这些结果为选择参考信息如何进入分子动力学提供了物理基础。该框架通过力修正对原子运动和统计可观测量的影响来评估力修正，超越了单个力评估的精度。
英文摘要
We predict how force correction changes energy exchange and structural statistics by measuring leading response coefficients on shared reference trajectories. Residual power and the displacement virial distinguish the transfer of energy from the change in restoring forces, including intermittent reference updates. Independent simulations then test the predicted kinetic and configurational shifts. A matched-timetable experiment shows that reference timing affects heating through its coupling to the evolving state. In an anharmonic chain, the displacement virial predicts a structural shift missed by a power-only description. Local force constants in silicon predict a complementary directional tradeoff: scalar calibration repairs optical motion while degrading an already accurate low-frequency direction. Full nonlinear trajectories confirm this tradeoff and distinguish the benefits of static curvature correction and repeated reference impulses. Independent finite-temperature integrals in orthorhombic tin selenide (SnSe) support the configurational-response direction predicted from separate reference calculations. These results provide a physical basis for choosing how reference information enters molecular dynamics. The framework assesses force correction through its effect on atomic motion and statistical observables, beyond the accuracy of individual force evaluations.
