
Secondorder MollerPlesset perturbation (MP2) theory at finite temperature: relation with Surjan's density matrix MP2 and its application to linearscaling divideandconquer methodSecondorder MollerPlesset perturbation (MP2) theory at finite temperature: relation with Surjan's density matrix MP2 and its application to linearscaling divideandconquer method 
"/Kobayashi, Masato/"Kobayashi, Masato ,
"/Taketsugu, Tetsuya/"Taketsugu, Tetsuya
134
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9
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, p.107 , 20150816 , Springer
ISSN:1432881X
Description
In 2005, Surjan showed two explicit formulas for evaluating the secondorder MollerPlesset perturbation (MP2) energy as a functional of the HartreeFock density matrix D (Chem Phys Lett 406: 318, 2005), which are referred to as the Delta EMP2[D] functionals. In this paper, we present the finitetemperature (FT) MP2 energy functionals of the FT HartreeFock density matrix. There are also two formulas for the FTMP2, 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 onetoone correspondence between the formulas of two FTMP2 and the Delta EMP2[D] functionals. This fact can explain the different behavior of two Delta EMP2[D] functionals when an approximate HartreeFock density matrix is applied, which was previously investigated by Kobayashi and Nakai (Chem Phys Lett 420: 250, 2006). We also applied the FTMP2 formalisms to the linearscaling divideandconquer method for improving the accuracy with tiny addition of the computational efforts.
FullText
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