Semiclassical description of molecular dynamics based on initial-value representation methods.
Semiclassical description of molecular dynamics based on initial-value representation methods.
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DOI：
10.1146/annurev.physchem.55.091602.094429
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发表时间：
2004-04
影响因子：
14.7
通讯作者：
M. Thoss;Haobin Wang
中科院分区：
文献类型：
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作者：
M. Thoss;Haobin Wang
回顾了描述分子动力学量子效应的半经典方法的最新进展。重点关注基于半经典传播子的初始值表示的严格半经典方法，我们讨论了过去几年中开发的几种有前途的方案，以将半经典方法的适用性扩展到复杂分子系统。特别是，对积分过滤技术和前向-后向方法进行了调查。此外，还讨论了最近提出的允许非绝热分子动力学半经典描述的方法。这些方法的潜力和效率通过选定的应用来说明。
Recent progress in the development of semiclassical methods to describe quantum effects in molecular dynamics is reviewed. Focusing on rigorous semiclassical methods that are based on the initial-value representation of the semiclassical propagator, we discuss several promising schemes that have been developed in the past few years to extend the applicability of semiclassical approaches to complex molecular systems. In particular, integral-filtering techniques and forward-backward methods are surveyed. Furthermore, recently proposed approaches that allow the semiclassical description of nonadiabatic molecular dynamics are discussed. The potential and efficiency of these methods is illustrated by selected applications.