Statistical mechanics of quantum-classical systems

被引:120
作者
Nielsen, S [1 ]
Kapral, R
Ciccotti, G
机构
[1] Univ Toronto, Dept Chem, Chem Phys Theory Grp, Toronto, ON M5S 3H6, Canada
[2] Univ Roma La Sapienza, INFM, I-00185 Rome, Italy
[3] Univ Roma La Sapienza, Dipartimento Fis, I-00185 Rome, Italy
关键词
D O I
10.1063/1.1400129
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
The statistical mechanics of systems whose evolution is governed by mixed quantum-classical dynamics is investigated. The algebraic properties of the quantum-classical time evolution of operators and of the density matrix are examined and compared to those of full quantum mechanics. The equilibrium density matrix that appears in this formulation is stationary under the dynamics and a method for its calculation is presented. The response of a quantum-classical system to an external force which is applied from the distant past when the system is in equilibrium is determined. The structure of the resulting equilibrium time correlation function is examined and the quantum-classical limits of equivalent quantum time correlation functions are derived. The results provide a framework for the computation of equilibrium time correlation functions for mixed quantum-classical systems. (C) 2001 American Institute of Physics.
引用
收藏
页码:5805 / 5815
页数:11
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共 62 条
[11]   PATH INTEGRAL APPROACH TO QUANTUM BROWNIAN-MOTION [J].
CALDEIRA, AO ;
LEGGETT, AJ .
PHYSICA A, 1983, 121 (03) :587-616
[12]   METHODS FOR MOLECULAR-DYNAMICS WITH NONADIABATIC TRANSITIONS [J].
COKER, DF ;
XIAO, L .
JOURNAL OF CHEMICAL PHYSICS, 1995, 102 (01) :496-510
[13]   Dynamics of proton transfer in mesoscopic clusters [J].
Consta, S ;
Kapral, R .
JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (12) :4581-4590
[14]  
COURANT R, 1953, MATH METHODS PHYSICS
[15]   Simulation of coherent nonadiabatic dynamics using classical trajectories [J].
Donoso, A ;
Martens, CC .
JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (23) :4291-4300
[16]   Nonradiative relaxation processes in condensed phases: Quantum versus classical baths [J].
Egorov, SA ;
Rabani, E ;
Berne, BJ .
JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (11) :5238-5248
[17]   QUANTUM MEASUREMENTS AND STOCHASTIC-PROCESSES [J].
GISIN, N .
PHYSICAL REVIEW LETTERS, 1984, 52 (19) :1657-1660
[18]   THE QUANTUM-STATE DIFFUSION-MODEL APPLIED TO OPEN SYSTEMS [J].
GISIN, N ;
PERCIVAL, IC .
JOURNAL OF PHYSICS A-MATHEMATICAL AND GENERAL, 1992, 25 (21) :5677-5691
[19]   Multiconfigurational molecular dynamics with quantum transitions: Multiple proton transfer reactions [J].
Hammes-Schiffer, S .
JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (06) :2236-2246
[20]   PROTON-TRANSFER IN SOLUTION - MOLECULAR-DYNAMICS WITH QUANTUM TRANSITIONS [J].
HAMMES-SCHIFFER, S ;
TULLY, JC .
JOURNAL OF CHEMICAL PHYSICS, 1994, 101 (06) :4657-4667