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Title: Stochastic surrogate Hamiltonian

Abstract

The surrogate Hamiltonian is a general scheme to simulate the many body quantum dynamics composed of a primary system coupled to a bath. The method has been based on a representative bath Hamiltonian composed of two-level systems that is able to mimic the true system-bath dynamics up to a prespecified time. The original surrogate Hamiltonian method is limited to short time dynamics since the size of the Hilbert space required to obtain convergence grows exponentially with time. By randomly swapping bath modes with a secondary thermal reservoir, the method can simulate quantum dynamics of the primary system from short times to thermal equilibrium. By averaging a small number of realizations converged values of the system observables are obtained avoiding the exponential increase in resources. The method is demonstrated for the equilibration of a molecular oscillator with a thermal bath.

Authors:
;  [1];  [2];  [3]
  1. Fritz Haber Research Center for Molecular Dynamics, Hebrew University of Jerusalem, Jerusalem 91904 (Israel)
  2. Department of Biophysics, Albert Einstein College of Medicine, New York, New York 10461 (United States)
  3. Department of Chemistry, Northwestern University, Evanston, Illinois 60208-3113 (United States)
Publication Date:
OSTI Identifier:
21106205
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 129; Journal Issue: 3; Other Information: DOI: 10.1063/1.2946703; (c) 2008 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; HAMILTONIANS; HILBERT SPACE; MOLECULES; OSCILLATORS; SCHROEDINGER EQUATION; STOCHASTIC PROCESSES; THERMAL EQUILIBRIUM

Citation Formats

Katz, Gil, Kosloff, Ronnie, Gelman, David, and Ratner, Mark A. Stochastic surrogate Hamiltonian. United States: N. p., 2008. Web. doi:10.1063/1.2946703.
Katz, Gil, Kosloff, Ronnie, Gelman, David, & Ratner, Mark A. Stochastic surrogate Hamiltonian. United States. https://doi.org/10.1063/1.2946703
Katz, Gil, Kosloff, Ronnie, Gelman, David, and Ratner, Mark A. 2008. "Stochastic surrogate Hamiltonian". United States. https://doi.org/10.1063/1.2946703.
@article{osti_21106205,
title = {Stochastic surrogate Hamiltonian},
author = {Katz, Gil and Kosloff, Ronnie and Gelman, David and Ratner, Mark A},
abstractNote = {The surrogate Hamiltonian is a general scheme to simulate the many body quantum dynamics composed of a primary system coupled to a bath. The method has been based on a representative bath Hamiltonian composed of two-level systems that is able to mimic the true system-bath dynamics up to a prespecified time. The original surrogate Hamiltonian method is limited to short time dynamics since the size of the Hilbert space required to obtain convergence grows exponentially with time. By randomly swapping bath modes with a secondary thermal reservoir, the method can simulate quantum dynamics of the primary system from short times to thermal equilibrium. By averaging a small number of realizations converged values of the system observables are obtained avoiding the exponential increase in resources. The method is demonstrated for the equilibration of a molecular oscillator with a thermal bath.},
doi = {10.1063/1.2946703},
url = {https://www.osti.gov/biblio/21106205}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 3,
volume = 129,
place = {United States},
year = {Mon Jul 21 00:00:00 EDT 2008},
month = {Mon Jul 21 00:00:00 EDT 2008}
}