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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
Haobin Wang*,Xinzijian Liu,Jian Liu*
Author NameAffiliationE-mail
Haobin Wang* Department of Chemistry, University of Colorado Denver, Denver CO 80217-3364, USA haobin.wang@ucdenver.edu 
Xinzijian Liu Beijing National Laboratory for Molecular Sciences, Institute of Theoretical and Computational Chemistry, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China  
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:  Multilayer multiconfiguration time-dependent Hartree  Path integral  Equilibrium reduced density matrix  Imaginary time propagation
FundProject:The work on the ML-MCTDH approach in the paper has been supported by the U.S. National Science Foundation CHE-1500285, and used resources from the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No.DE-AC02-05CH11231. The work on the MES-PIMD approach in the paper has been supported by the Ministry of Science and Technology of China (No.2017YFA0204901 and No.2016YFC0202803, the National Natural Science Foundation of China (No.21373018 and No.21573007), the Recruitment Program of Global Experts, and Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase) under grant No.U1501501. We acknowledge the Beijing and Tianjin supercomputer centers and the High-performance Computing Platform of Peking University for providing computational resources.
系统-热库模型平衡约化密度矩阵的精确计算:多层多构型含时Hartree方法及其与多电子态路径积分分子动力学方法的比较
王浩斌*,刘歆子建,刘剑*
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DOI:10.1063/1674-0068/31/cjcp1805122
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