Linearized, time-dependent, non-adiabatic quantum correlation functions

被引：5

作者：

Bonella, S ^{[1
]}

Coker, D ^{[1
]}

机构：

[1] Boston Univ, Dept Chem, Boston, MA 02215 USA

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2005年 / 169卷 / 1-3期

关键词：

non-adiabatic dynamics; linearized path integral; mapping Hamiltonian; quantum time correlation functions;

D O I：

10.1016/j.cpc.2005.03.061

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

A new approximate method for the calculation of quantum time correlation functions is derived. The new theory combines the linearized path integral approach and the mapping Hamiltonian formulation so that time correlation functions can be calculated for systems in which non-adiabatic electronic transitions are important. (c) 2005 Elsevier B.V. All rights reserved.

引用

收藏

页码：267 / 273

页数：7

相关论文

共 26 条

[1] Semiclassical implementation of the mapping Hamiltonian approach for nonadiabatic dynamics using focused initial distribution sampling [J].

Bonella, S ;

Coker, DF .

JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (10) :4370-4385

[2] Semi-classical implementation of mapping Hamiltonian methods for general non-adiabatic problems [J].

Bonella, S ;

Coker, DF .

CHEMICAL PHYSICS, 2001, 268 (1-3) :189-200

[3] A semiclassical limit for the mapping Hamiltonian approach to electronically nonadiabatic dynamics [J].

Bonella, S ;

Coker, DF .

JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (18) :7778-7789

[4]

BONELLA S, IN PRESS P NAT ACAD

[5] Wigner approach to the semiclassical dynamics of a quantum many-body system:: the dynamic scattering function of 4He [J].

Ciccotti, G ;

Pierleoni, C ;

Capuani, F ;

Filinov, VS .

COMPUTER PHYSICS COMMUNICATIONS, 1999, 121 :452-459

[6] A SEMICLASSICAL JUSTIFICATION FOR THE USE OF NON-SPREADING WAVEPACKETS IN DYNAMICS CALCULATIONS [J].

HERMAN, MF ;

KLUK, E .

CHEMICAL PHYSICS, 1984, 91 (01) :27-34

[7] Mixed quantum-classical dynamics [J].

Kapral, R ;

Ciccotti, G .

JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (18) :8919-8929

[8] CLASSICAL-MODEL FOR ELECTRONIC DEGREES OF FREEDOM IN NON-ADIABATIC COLLISION PROCESSES - PSEUDOPOTENTIAL ANALYSIS AND CALCULATIONS FOR F(2P1/2)+H+,XE-]F(2P3/2)+H+,XE [J].

MCCURDY, CW ;

MEYER, HD ;

MILLER, WH .

JOURNAL OF CHEMICAL PHYSICS, 1979, 70 (07) :3177-3187

[9] CLASSICAL TRAJECTORY MODEL FOR ELECTRONICALLY NON-ADIABATIC COLLISION PHENOMENA - CLASSICAL ANALOG FOR ELECTRONIC DEGREES OF FREEDOM [J].

MILLER, WH ;

MCCURDY, CW .

JOURNAL OF CHEMICAL PHYSICS, 1978, 69 (11) :5163-5173

[10] The semiclassical initial value representation: A potentially practical way for adding quantum effects to classical molecular dynamics simulations [J].

Miller, WH .

JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105 (13) :2942-2955