Non-adiabatic couplings in Liouville description of mixed quantum-classical dynamics

被引：21

作者：

Ando, K ^{[1
]}

机构：

[1] Univ Birmingham, Sch Chem Engn, Birmingham B15 2TT, W Midlands, England

来源：

CHEMICAL PHYSICS LETTERS | 2002年 / 360卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(02)00848-5

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：

An alternative Liouville formulation of mixed quantum-classical dynamics is presented, placing a particular focus on the non-adiabatic couplings in the adiabatic basis. Our formulation does not contain the 'momentum jump' operation which has played a vital role in the previous formulation by Kapral and Ciccotti [J, Chem. Phys. 110 (1999) 8919] in its trajectory implementation but has caused instability problem around the classical turning points. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：240 / 242

页数：3

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