An efficient and accurate method for computing the equilibriurn reduced density matrix is presented for treating open quantum systems characterized by the systern-bath model. The method employs the rnultilayer nmltico...An efficient and accurate method for computing the equilibriurn reduced density matrix is presented for treating open quantum systems characterized by the systern-bath model. The method employs the rnultilayer nmlticonfiguration tirne-dependent Hartree theory for imag- inary time propagation and an importance sampling procedure for calculating the quantum mechanical trace. The method is applied to the spin-boson Harniltonian, which leads to ac- curate results in agreement with those produced by the rnulti-electronic-state path integral molecular dynamics method.展开更多
基金supported by the U.S.National Science Foundation CHE-1500285used 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+2 种基金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
文摘An efficient and accurate method for computing the equilibriurn reduced density matrix is presented for treating open quantum systems characterized by the systern-bath model. The method employs the rnultilayer nmlticonfiguration tirne-dependent Hartree theory for imag- inary time propagation and an importance sampling procedure for calculating the quantum mechanical trace. The method is applied to the spin-boson Harniltonian, which leads to ac- curate results in agreement with those produced by the rnulti-electronic-state path integral molecular dynamics method.
