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从影响泛函形式推导混合量子-经典刘维尔方程。

A derivation of the mixed quantum-classical Liouville equation from the influence functional formalism.

作者信息

Shi Qiang, Geva Eitan

机构信息

Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109-1055, USA.

出版信息

J Chem Phys. 2004 Aug 22;121(8):3393-404. doi: 10.1063/1.1771641.

Abstract

We show that the mixed quantum-classical Liouville equation is equivalent to linearizing the forward-backward action in the influence functional. Derivations are provided in terms of either the diabatic or adiabatic basis sets. An application of the mixed quantum-classical Liouville equation for calculating the memory kernel of the generalized quantum master equation is also presented. The accuracy and computational feasibility of such an approach is demonstrated in the case of a two-level system nonlinearly coupled to an anharmonic bath.

摘要

我们表明,混合量子 - 经典刘维尔方程等同于在影响泛函中对前向 - 后向作用进行线性化。推导是根据绝热或非绝热基组给出的。还给出了混合量子 - 经典刘维尔方程在计算广义量子主方程的记忆核方面的应用。在一个与非简谐浴非线性耦合的二能级系统的情况下,证明了这种方法的准确性和计算可行性。

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