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Title: Accurate calculation of equilibrium reduced density matrix for the system-bath model: A multilayer multiconfiguration time-dependent Hartree approach and its comparison to a multi-electronic-state path integral molecular dynamics approach

Abstract

An efficient and accurate method for computing the equilibrium reduced density matrix is presented for treating open quantum systems characterized by the system-bath model. The method employs the multilayer multiconfiguration time-dependent Hartree theory for imaginary time propagation and an importance sampling procedure for calculating the quantum mechanical trace. The method is applied to the spin-boson Hamiltonian, which leads to accurate results in agreement with those produced by the multi-electronic-state path integral molecular dynamics method.

Authors:
 [1];  [2];  [2]
  1. Department of Chemistry, University of Colorado Denver, Denver CO 80217-3364, USA
  2. Beijing National Laboratory for Molecular Sciences, Institute of Theoretical and Computational Chemistry, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1543903
DOE Contract Number:  
AC02-05CH11231
Resource Type:
Journal Article
Journal Name:
Chinese Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 31; Journal Issue: 4; Journal ID: ISSN 1674-0068
Country of Publication:
United States
Language:
English
Subject:
Physics

Citation Formats

Wang, Haobin, Liu, Xinzijian, and Liu, Jian. Accurate calculation of equilibrium reduced density matrix for the system-bath model: A multilayer multiconfiguration time-dependent Hartree approach and its comparison to a multi-electronic-state path integral molecular dynamics approach. United States: N. p., 2018. Web. doi:10.1063/1674-0068/31/cjcp1805122.
Wang, Haobin, Liu, Xinzijian, & Liu, Jian. Accurate calculation of equilibrium reduced density matrix for the system-bath model: A multilayer multiconfiguration time-dependent Hartree approach and its comparison to a multi-electronic-state path integral molecular dynamics approach. United States. doi:10.1063/1674-0068/31/cjcp1805122.
Wang, Haobin, Liu, Xinzijian, and Liu, Jian. Wed . "Accurate calculation of equilibrium reduced density matrix for the system-bath model: A multilayer multiconfiguration time-dependent Hartree approach and its comparison to a multi-electronic-state path integral molecular dynamics approach". United States. doi:10.1063/1674-0068/31/cjcp1805122.
@article{osti_1543903,
title = {Accurate calculation of equilibrium reduced density matrix for the system-bath model: A multilayer multiconfiguration time-dependent Hartree approach and its comparison to a multi-electronic-state path integral molecular dynamics approach},
author = {Wang, Haobin and Liu, Xinzijian and Liu, Jian},
abstractNote = {An efficient and accurate method for computing the equilibrium reduced density matrix is presented for treating open quantum systems characterized by the system-bath model. The method employs the multilayer multiconfiguration time-dependent Hartree theory for imaginary time propagation and an importance sampling procedure for calculating the quantum mechanical trace. The method is applied to the spin-boson Hamiltonian, which leads to accurate results in agreement with those produced by the multi-electronic-state path integral molecular dynamics method.},
doi = {10.1063/1674-0068/31/cjcp1805122},
journal = {Chinese Journal of Chemical Physics},
issn = {1674-0068},
number = 4,
volume = 31,
place = {United States},
year = {2018},
month = {8}
}

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