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Second-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 method
| Title: | Second-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 method |
| Authors: | Kobayashi, Masato Browse this author | | Taketsugu, Tetsuya Browse this author |
| Keywords: | Fractional occupation number | | Many-body perturbation theory | | Laplace-transformed Moller-Plesset perturbation | | Linear-scaling electronic structure method |
| Issue Date: | 16-Aug-2015 |
| Publisher: | Springer |
| Journal Title: | Theoretical chemistry accounts |
| Volume: | 134 |
| Issue: | 9 |
| Start Page: | 107 |
| Publisher DOI: | 10.1007/s00214-015-1710-y |
| Abstract: | In 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. |
| Type: | article (author version) |
| URI: | http://hdl.handle.net/2115/62731 |
| Appears in Collections: | 理学院・理学研究院 (Graduate School of Science / Faculty of Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)
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Submitter: 小林 正人
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