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
相关论文
共 62 条
[51]   MULTISTATE QUANTUM FOKKER-PLANCK APPROACH TO NONADIABATIC WAVE-PACKET DYNAMICS IN PUMP-PROBE SPECTROSCOPY [J].
TANIMURA, Y ;
MUKAMEL, S .
JOURNAL OF CHEMICAL PHYSICS, 1994, 101 (04) :3049-3061
[52]  
Tully J. C., 1998, MODERN METHODS MULTI, P34
[53]  
Tully J. C., 1976, DYNAMICS MOL COLLI B, P217
[54]  
TULLY JC, 1991, INT J QUANTUM CHEM, V40, P299
[55]   MOLECULAR-DYNAMICS WITH ELECTRONIC-TRANSITIONS [J].
TULLY, JC .
JOURNAL OF CHEMICAL PHYSICS, 1990, 93 (02) :1061-1071
[56]   Mixed quantum-classical molecular dynamics: Aspects of the multithreads algorithm [J].
Wan, CC ;
Schofield, J .
JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (17) :7047-7054
[57]   NONADIABATIC PROCESSES IN CONDENSED MATTER - SEMICLASSICAL THEORY AND IMPLEMENTATION [J].
WEBSTER, F ;
ROSSKY, PJ ;
FRIESNER, RA .
COMPUTER PHYSICS COMMUNICATIONS, 1991, 63 (1-3) :494-522
[58]   STATIONARY-PHASE SURFACE HOPPING FOR NONADIABATIC DYNAMICS - 2-STATE SYSTEMS [J].
WEBSTER, F ;
WANG, ET ;
ROSSKY, PJ ;
FRIESNER, RA .
JOURNAL OF CHEMICAL PHYSICS, 1994, 100 (07) :4835-4847
[59]  
Weiss Ulrich, 2012, Quantum dissipative systems, V13
[60]   On the quantum correction for thermodynamic equilibrium [J].
Wigner, E .
PHYSICAL REVIEW, 1932, 40 (05) :0749-0759