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- W1447552204 abstract "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 $$varvec{D}$$ (Chem Phys Lett 406:318, 2005), which are referred to as the $$Delta E_text {MP2}[varvec{D}]$$ 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 $$Delta E_text {MP2}[varvec{D}]$$ functionals. This fact can explain the different behavior of two $$Delta E_text {MP2}[varvec{D}]$$ 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." @default.
- W1447552204 created "2016-06-24" @default.
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- W1447552204 date "2015-08-15" @default.
- W1447552204 modified "2023-09-25" @default.
- W1447552204 title "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" @default.
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- W1447552204 doi "https://doi.org/10.1007/s00214-015-1710-y" @default.
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