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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
WangHaobin,Jian Liu
Author NameAffiliationE-mail
WangHaobin Department of Chemistry, University of Colorado Denver, Denver, CO 80217-3364, USA haobin.wang@ucdenver.edu 
Jian Liu Beijing National Laboratory for Molecular Sciences, Institute of Theoretical and Computational Chemistry, College of Chemistry and Molecular Engineering, Peking University, Beijing, 100871, China jianliupku@pku.edu.cn 
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.
Key words:  ML-MCTDH, path integral, equilibrium reduced density matrix, imaginary time propagation
FundProject:
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
WangHaobin,Jian Liu
摘要:
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.
关键词:  ML-MCTDH, path integral, equilibrium reduced density matrix, imaginary time propagation
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