过渡路径抽样中量子效应的近似包含。
Approximate inclusion of quantum effects in transition path sampling.
机构信息
Department of Biophysics, Albert Einstein College of Medicine, 1300 Morris Park Ave., Bronx, New York 10461, USA.
出版信息
J Chem Phys. 2009 Dec 14;131(22):224111. doi: 10.1063/1.3272793.
Abstract
We propose a method for incorporating nuclear quantum effects in transition path sampling studies of systems that consist of a few degrees of freedom that must be treated quantum mechanically, while the rest are classical-like. We used the normal mode centroid method to describe the quantum subsystem, which is a method that is not CPU intensive but still reasonably accurate. We applied this mixed centroid/classical transition path sampling method to a model system that has nontrivial quantum behavior, and showed that it can capture the correct quantum dynamical features.
摘要
我们提出了一种方法，用于在包含少数自由度的体系的过渡路径抽样研究中纳入核量子效应，这些自由度必须用量子力学处理，而其余自由度则类似于经典体系。我们使用了模式中心法来描述量子子系统，这是一种不占用大量 CPU 资源但仍然相当准确的方法。我们将这种混合中心/经典过渡路径抽样方法应用于具有非平凡量子行为的模型体系，并表明它可以捕捉到正确的量子动力学特征。
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