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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 Wang1, Xinzijian Liu2, Jian Liu2
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
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.
附件
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1, 刘歆子建2, 刘剑2
1.美国科罗拉多大学丹佛分校化学系, 科罗拉多州 80217-3364;2.北京大学化学与分子工程学院, 理论与计算化学研究所, 北京分子科学国家研究中心, 北京 100871
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DOI:10.1063/1674-0068/31/cjcp1805122
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