2024-03-29T05:29:35Zhttps://eprints.lib.hokudai.ac.jp/dspace-oai/requestoai:eprints.lib.hokudai.ac.jp:2115/627312022-11-17T02:08:08Zhdl_2115_20039hdl_2115_116Second-order Moller-Plesset perturbation (MP2) theory at finite temperature: relation with Surjan's density matrix MP2 and its application to linear-scaling divide-and-conquer methodKobayashi, MasatoTaketsugu, Tetsuyaopen accessFractional occupation numberMany-body perturbation theoryLaplace-transformed Moller-Plesset perturbationLinear-scaling electronic structure methodIn 2005, Surjan showed two explicit formulas for evaluating the second-order Moller-Plesset perturbation (MP2) energy as a functional of the Hartree-Fock density matrix D (Chem Phys Lett 406: 318, 2005), which are referred to as the Delta E-MP2[D] functionals. In this paper, we present the finite-temperature (FT) MP2 energy functionals of the FT Hartree-Fock density matrix. There are also two formulas for the FT-MP2, namely the conventional and renormalized ones; the latter of which has recently been formulated by Hirata and He (J Chem Phys 138: 204112, 2013). We proved that there exists one-to-one correspondence between the formulas of two FT-MP2 and the Delta E-MP2[D] functionals. This fact can explain the different behavior of two Delta E-MP2[D] functionals when an approximate Hartree-Fock density matrix is applied, which was previously investigated by Kobayashi and Nakai (Chem Phys Lett 420: 250, 2006). We also applied the FT-MP2 formalisms to the linear-scaling divide-and-conquer method for improving the accuracy with tiny addition of the computational efforts.Springer2015-08-16engjournal articleAMhttp://hdl.handle.net/2115/62731https://doi.org/10.1007/s00214-015-1710-y1432-881XTheoretical chemistry accounts1349107https://eprints.lib.hokudai.ac.jp/dspace/bitstream/2115/62731/1/TCA_DC-fracMP2_revise.pdfapplication/pdf310.08 KB2015-08-16