Filtered propagator functional for iterative dynamics of quantum dissipative systems

被引:96
作者
Sim, E [1 ]
Makri, N [1 ]
机构
[1] UNIV ILLINOIS,SCH CHEM SCI,URBANA,IL 61801
关键词
propagator; dissipative system; Feynman path integral; discrete variable representation; parallel computer; harmonic bath;
D O I
10.1016/S0010-4655(96)00130-0
中图分类号
TP39 [计算机的应用];
学科分类号
081203 ; 0835 ;
摘要
We describe a Fortran program which calculates the reduced density matrix of a one-dimensional quantum mechanical continuous or discrete system coupled to a harmonic dissipative environment. The algorithm is based on Feynman's path integral formulation of time-dependent quantum mechanics. An adiabatic reference is employed to obtain accurate propagators and the harmonic bath is replaced by an influence functional which is discretized by optimal discrete variable representations. A propagator functional of statistically significant path segments is constructed which allows iterative evaluation of the path integral over long time periods. High efficiency is achieved with the aid of sorting and filtering criteria. The appended program is executable in either serial or parallel mode.
引用
收藏
页码:335 / 354
页数:20
相关论文
共 23 条
[1]   THEORETICAL METHODS FOR ROVIBRATIONAL STATES OF FLOPPY MOLECULES [J].
BACIC, Z ;
LIGHT, JC .
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1989, 40 :469-498
[2]   SOLUTION OF THE TIME-DEPENDENT LIOUVILLE-VONNEUMANN EQUATION - DISSIPATIVE EVOLUTION [J].
BERMAN, M ;
KOSLOFF, R ;
TALEZER, H .
JOURNAL OF PHYSICS A-MATHEMATICAL AND GENERAL, 1992, 25 (05) :1283-1307
[3]   EQUILIBRIUM AND DYNAMICAL FOURIER PATH INTEGRAL METHODS [J].
Doll, J. D. ;
Freeman, David L. ;
Beck, Thomas L. .
ADVANCES IN CHEMICAL PHYSICS <D>, 1990, 78 :61-127
[4]   POTENTIAL OPTIMIZED DISCRETE VARIABLE REPRESENTATION [J].
ECHAVE, J ;
CLARY, DC .
CHEMICAL PHYSICS LETTERS, 1992, 190 (3-4) :225-230
[5]  
Feynman R P, 1965, QUANTUM MECH PATH IN
[6]   THE THEORY OF A GENERAL QUANTUM SYSTEM INTERACTING WITH A LINEAR DISSIPATIVE SYSTEM [J].
FEYNMAN, RP ;
VERNON, FL .
ANNALS OF PHYSICS, 1963, 24 (01) :118-173
[7]   SPACE-TIME APPROACH TO NON-RELATIVISTIC QUANTUM MECHANICS [J].
FEYNMAN, RP .
REVIEWS OF MODERN PHYSICS, 1948, 20 (02) :367-387
[8]   MODELING LASER IONIZATION [J].
GOLDBERG, A ;
SHORE, BW .
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1978, 11 (19) :3339-3347
[9]   OPTICAL-POTENTIAL FOR LASER-INDUCED DISSOCIATION [J].
LEFORESTIER, C ;
WYATT, RE .
JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (05) :2334-2344
[10]   DYNAMICS OF THE DISSIPATIVE 2-STATE SYSTEM [J].
LEGGETT, AJ ;
CHAKRAVARTY, S ;
DORSEY, AT ;
FISHER, MPA ;
GARG, A ;
ZWERGER, W .
REVIEWS OF MODERN PHYSICS, 1987, 59 (01) :1-85