Born-Oppenheimer分子动力学时间可逆性分析
Analysis of the Time Reversible Born-Oppenheimer Molecular Dynamics
AI总结：
本文分析了时间可逆Born-Oppenheimer分子动力学方案，在非收敛自洽场迭代下保持时间可逆性，并探讨其在非平衡核动力学中的准确性。
摘要：
我们分析了时间可逆Born-Oppenheimer分子动力学（TRBOMD）方案，该方案即使在非收敛自洽场迭代下也能保持Born-Oppenheimer分子动力学的时间可逆性。在线性响应范围内，我们推导了TRBOMD的稳定性条件及其计算物理性质（如分子动力学模拟得到的声子频率）的准确性。我们将TRBOMD与Car-Parrinello分子动力学在准确性和稳定性方面进行连接和比较。我们进一步讨论了TRBOMD在非线性响应范围内的准确性，用于非平衡核动力学。我们的结果通过使用简化的单维Kohn-Sham密度泛函理论模型进行数值实验来展示。
英文摘要：
We analyze the time reversible Born-Oppenheimer molecular dynamics (TRBOMD) scheme, which preserves the time reversibility of the Born-Oppenheimer molecular dynamics even with non-convergent self-consistent field iteration. In the linear response regime, we derive the stability condition as well as the accuracy of TRBOMD for computing physical properties such as the phonon frequency obtained from the molecular dynamic simulation. We connect and compare TRBOMD with the Car-Parrinello molecular dynamics in terms of accuracy and stability. We further discuss the accuracy of TRBOMD beyond the linear response regime for non-equilibrium dynamics of nuclei. Our results are demonstrated through numerical experiments using a simplified one dimensional model for Kohn-Sham density functional theory.
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