电子Boltzmann平衡分布的从头算分子动力学
Ab Initio Molecular Dynamics on the Electronic Boltzmann Equilibrium Distribution
摘要：
我们证明，对于经典粒子和量子粒子的组合系统，有可能编写一个经典粒子的动力学，以自然的方式结合量子子系统的玻尔兹曼平衡人口。此外，这些分子动力学不需要假设电子立即跟随核运动（与任何绝热方法相反），并且在不同势能面之间存在交叉点（圆锥交叉或自旋交叉）时不会出现问题。这种分子动力学的实际应用，以研究温度的影响，在分子系统呈现（近）简并状态-如避免交叉环闭合过程中的臭氧-提出。
英文摘要：
We prove that for a combined system of classical and quantum particles, it is possible to write a dynamics for the classical particles that incorporates in a natural way the Boltzmann equilibrium population for the quantum subsystem. In addition, these molecular dynamics do not need to assume that the electrons immediately follow the nuclear motion (in contrast to any adiabatic approach), and do not present problems in the presence of crossing points between different potential energy surfaces (conical intersections or spin-crossings). A practical application of this molecular dynamics to study the effect of temperature in molecular systems presenting (nearly) degenerate states - such as the avoided crossing in the ring-closure process of ozone - is presented.
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