Literature DB >> 21599047

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

Jian Liu1.   

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 dx(t)dp(t) around the phase point (x(t), p(t)) 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.
© 2011 American Institute of Physics.

Entities:  

Year:  2011        PMID: 21599047     DOI: 10.1063/1.3589406

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  1 in total

1.  Electronic Absorption Spectra from MM and ab initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein.

Authors:  Christine M Isborn; Andreas W Götz; Matthew A Clark; Ross C Walker; Todd J Martínez
Journal:  J Chem Theory Comput       Date:  2012-10-06       Impact factor: 6.006

  1 in total

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