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
| LEADER | caa a22 4500 | ||
|---|---|---|---|
| 001 | 605487359 | ||
| 003 | CHVBK | ||
| 005 | 20210128100450.0 | ||
| 007 | cr unu---uuuuu | ||
| 008 | 210128e20150901xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1007/s00214-015-1710-y |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1710-y | ||
| 245 | 0 | 0 | |a 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 |h [Elektronische Daten] |c [Masato Kobayashi, Tetsuya Taketsugu] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Fractional occupation number |2 nationallicence | |
| 690 | 7 | |a Many-body perturbation theory |2 nationallicence | |
| 690 | 7 | |a Laplace-transformed Møller-Plesset perturbation |2 nationallicence | |
| 690 | 7 | |a Linear-scaling electronic structure method |2 nationallicence | |
| 700 | 1 | |a Kobayashi |D Masato |u Department of Chemistry, Faculty of Science, Hokkaido University, 060-0810, Sapporo, Japan |4 aut | |
| 700 | 1 | |a Taketsugu |D Tetsuya |u Department of Chemistry, Faculty of Science, Hokkaido University, 060-0810, Sapporo, Japan |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/9(2015-09-01), 1-10 |x 1432-881X |q 134:9<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1710-y |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-015-1710-y |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Kobayashi |D Masato |u Department of Chemistry, Faculty of Science, Hokkaido University, 060-0810, Sapporo, Japan |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Taketsugu |D Tetsuya |u Department of Chemistry, Faculty of Science, Hokkaido University, 060-0810, Sapporo, Japan |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/9(2015-09-01), 1-10 |x 1432-881X |q 134:9<1 |1 2015 |2 134 |o 214 | ||