随机量子分子动力学
Stochastic Quantum Molecular Dynamics
摘要：
本文讨论了量子核和电子与外界环境动力学相互作用的关联动力学。这种随机量子分子动力学依赖于一个定理，该定理建立了相互作用的原子核和电子的总体平均电流密度与给定的外部矢量势之间的一一对应关系。该理论允许通过标准的量子分子动力学，如电子和核弛豫光化学，耗散相关的电子-离子动力学在强激光场，核退相等现象的第一性原理描述的方法，作为演示，我们讨论了4-（N，N-二甲基氨基）苯甲腈在一个均匀的浴中的经典核的限制。
英文摘要：
An approach to correlated dynamics of quantum nuclei and electrons both in dynamical interaction with external environments is presented. This stochastic quantum molecular dynamics rests on a theorem that establishes a one-to-one correspondence between the total ensemble-averaged current density of interacting nuclei and electrons and a given external vector potential. The theory allows for a first-principles description of phenomena previously inaccessible via standard quantum molecular dynamics such as electronic and nuclear relaxation in photochemistry, dissipative correlated electron-ion dynamics in intense laser fields, nuclear dephasing, etc. As a demonstration of the approach, we discuss the rotational relaxation of 4-(N,N-dimethylamino)benzonitrile in a uniform bath in the limit of classical nuclei.
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