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Two more approaches for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics.

Authors :
Liu, Jian
Source :
Journal of Chemical Physics; 5/21/2011, Vol. 134 Issue 19, p194110, 19p, 6 Graphs
Publication Year :
2011

Abstract

We show two more approaches for generating trajectory-based dynamics in the phase space formulation of quantum mechanics: 'equilibrium continuity dynamics' (ECD) in the spirit of the phase space continuity equation in classical mechanics, and 'equilibrium Hamiltonian dynamics' (EHD) in the spirit of the Hamilton equations of motion in classical mechanics. Both ECD and EHD can recover exact thermal correlation functions (of even nonlinear operators, i.e., nonlinear functions of position or momentum operators) in the classical, high temperature, and harmonic limits. Both ECD and EHD conserve the quasi-probability within the infinitesimal volume dxtdpt around the phase point (xt, pt) along the trajectory. Numerical tests of both approaches in the Wigner phase space have been made for two strongly anharmonic model problems and a double well system, for each potential auto-correlation functions of both linear and nonlinear operators have been calculated. The results suggest EHD and ECD are two additional potential useful approaches for describing quantum effects for complex systems in condense phase. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00219606
Volume :
134
Issue :
19
Database :
Complementary Index
Journal :
Journal of Chemical Physics
Publication Type :
Academic Journal
Accession number :
60730427
Full Text :
https://doi.org/10.1063/1.3589406