A modified Ehrenfest method that achieves Boltzmann quantum state populations

被引：43

作者：

Bastida, A ^{[1
]}

Cruz, C

Zúñiga, J

Requena, A

Miguel, B

机构：

[1] Univ Murcia, Dept Quim Fis, Murcia 30100, Spain

[2] Univ Politecn Cartagena, Dept Ingn Quim & Ambiental, Cartagena 30203, Spain

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 417卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2005.10.008

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A modification of the hybrid quantum/classical mean-field or Ehrenfest method is proposed which allows Lis to reproduce the Boltzmann quantum state populations when simulating the vibrational energy transfer between quantum systems and classical thermal baths. The modified Ehrenfest results are shown to be able to simulate the energy fluxes between the solute vibration and the classical solvent in the proper directions, depending on their relative temperatures. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：53 / 57

页数：5

共 33 条

[1] INADEQUACY OF EHRENFEST THEOREM TO CHARACTERIZE THE CLASSICAL REGIME [J].