caa a22 4500 605487359 CHVBK 20210128100450.0 cr unu---uuuuu 210128e20150901xx s 000 0 eng 10.1007/s00214-015-1710-y doi (NATIONALLICENCE)springer-10.1007/s00214-015-1710-y Second-order Møller-Plesset perturbation (MP2) theory at finite temperature: relation with Surján's density matrix MP2 and its application to linear-scaling divide-and-conquer method [Elektronische Daten] [Masato Kobayashi, Tetsuya Taketsugu] In 2005, Surján showed two explicit formulas for evaluating the second-order Møller-Plesset perturbation (MP2) energy as a functional of the Hartree-Fock density matrix $$\varvec{D}$$ D (Chem Phys Lett 406:318, 2005), which are referred to as the $$\Delta E_\text {MP2}[\varvec{D}]$$ Δ 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 $$\Delta E_\text {MP2}[\varvec{D}]$$ Δ E MP2 [ D ] functionals. This fact can explain the different behavior of two $$\Delta E_\text {MP2}[\varvec{D}]$$ Δ 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. Springer-Verlag Berlin Heidelberg, 2015 Fractional occupation number nationallicence Many-body perturbation theory nationallicence Laplace-transformed Møller-Plesset perturbation nationallicence Linear-scaling electronic structure method nationallicence Kobayashi Masato Department of Chemistry, Faculty of Science, Hokkaido University, 060-0810, Sapporo, Japan aut Taketsugu Tetsuya Department of Chemistry, Faculty of Science, Hokkaido University, 060-0810, Sapporo, Japan aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/9(2015-09-01), 1-10 1432-881X 134:9<1 2015 134 214 https://doi.org/10.1007/s00214-015-1710-y text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1710-y text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Kobayashi Masato Department of Chemistry, Faculty of Science, Hokkaido University, 060-0810, Sapporo, Japan aut NATIONALLICENCE 700 1- Taketsugu Tetsuya Department of Chemistry, Faculty of Science, Hokkaido University, 060-0810, Sapporo, Japan aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/9(2015-09-01), 1-10 1432-881X 134:9<1 2015 134 214