AI 中文总结
研究针对具有坍缩到块的厄伦费斯特算法模拟非绝热分子动力学时核动量调整问题，提出对投影到分支平面的核动量分量重标度的方法，相比其他方法能产生更准确结果，通过导出有效非绝热耦合矢量证明其合理性。
AI 中文摘要
具有坍缩到块（TAB）的厄伦费斯特算法最近被证明能有效且准确地模拟电子态密集流形中的非绝热分子动力学。TAB对经典原子核采用厄伦费斯特力，并伴有电子密度矩阵的随机坍缩以考虑退相干。能量守恒要求在这种坍缩过程中调整核动量。本文提出了一种对投影到任意叠加态之间分支平面的核动量分量进行重标度的方法。与在非绝热耦合方向或动量方向进行重标度的替代方法相比，该方法能产生准确的分支比和相空间分布。我们通过在坍缩步骤中从局部皮楚卡斯力导出有效非绝热耦合矢量来证明此方向的合理性。
英文摘要
The Ehrenfest with collapse to a block (TAB) algorithm has recently been demonstrated to efficiently and accurately simulate nonadiabatic molecular dynamics in dense manifolds of electronic states. TAB employs an Ehrenfest force for the classical nuclei, accompanied by stochastic collapses of the electronic density matrix to account for decoherence. Energy conservation dictates that the nuclear momentum be adjusted during such a collapse. In this paper, we present a prescription for rescaling the component of the nuclear momentum that projects into the branching plane between arbitrary superposition states. This prescription yields accurate branching ratios and phase-space distributions when compared to alternative methods in which scaling is performed in the nonadiabatic coupling direction or the momentum direction. We justify this direction by deriving an effective nonadiabatic coupling vector from the localized Pechukas force during a collapse step.
