Linearization approximations and Liouville quantum-classical dynamics

被引:38
作者
Bonella, Sara [1 ,2 ]
Ciccotti, Giovanni [3 ]
Kapral, Raymond [4 ]
机构
[1] Univ Roma La Sapienza, Dept Phys, I-00185 Rome, Italy
[2] Univ Roma La Sapienza, CNISM Unit 1, I-00185 Rome, Italy
[3] Univ Coll Dublin, Sch Phys, Dublin 4, Ireland
[4] Univ Toronto, Dept Chem, Chem Phys Theory Grp, Toronto, ON M5S 3H6, Canada
基金
加拿大自然科学与工程研究理事会;
关键词
INITIAL-VALUE REPRESENTATION;
D O I
10.1016/j.cplett.2009.11.056
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
We show that linearization methods, commonly used to approximate the evolution of the density operator in mixed quantum-classical systems, can be justified when a small parameter, the ratio of masses of the quantum subsystem and bath, is introduced. The same parameter enters in the derivation of the quantum-classical Liouville equation. Although its original derivation followed from a different formalism, here we show that the basis-free form of the quantum-classical Liouville equation for the density operator can also be obtained by linearization of the exact time evolution of this operator. These results show the equivalence among various quantum-classical schemes. (C) 2009 Elsevier B.V. All rights reserved.
引用
收藏
页码:399 / 404
页数:6
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