Abstract
The density matrix (DM) obtained from Yang's [Phys. Rev. Lett. 66, 1438 (1991)] divide-and-conquer (DC) Hartree-Fock (HF) calculation is applied to the explicit second-order Møller-Plesset perturbation (MP2) energy functional of the HF DM, which was firstly mentioned by Ayala and Scuseria [J. Chem. Phys. 110, 3660 (1999)] and was improved by Surján [Chem. Phys. Lett. 406, 318 (2005)] as DM-Laplace MP2. This procedure, termed DC-DM MP2, requires the HF DM of holes, for which we propose two evaluation schemes in DC manner. Numerical studies reveal that the DC-DM MP2 energy deviation from canonical MP2 is the same order of magnitude as DC-HF energy deviation from conventional HF whichever type of hole DM is adopted. It is also confirmed that the central processing unit time of DC-DM MP2 is less than that of DM-Laplace MP2 because the DC-HF DM is sparser than conventional DM.
| Original language | English |
|---|---|
| Article number | 204106 |
| Journal | Journal of Chemical Physics |
| Volume | 125 |
| Issue number | 20 |
| DOIs | |
| Publication status | Published - 2006 |
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ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
Second-order Møller-Plesset perturbation energy obtained from divide-and-conquer Hartree-Fock density matrix. / Kobayashi, Masato; Akama, Tomoko; Nakai, Hiromi.
In: Journal of Chemical Physics, Vol. 125, No. 20, 204106, 2006.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Second-order Møller-Plesset perturbation energy obtained from divide-and-conquer Hartree-Fock density matrix
AU - Kobayashi, Masato
AU - Akama, Tomoko
AU - Nakai, Hiromi
PY - 2006
Y1 - 2006
N2 - The density matrix (DM) obtained from Yang's [Phys. Rev. Lett. 66, 1438 (1991)] divide-and-conquer (DC) Hartree-Fock (HF) calculation is applied to the explicit second-order Møller-Plesset perturbation (MP2) energy functional of the HF DM, which was firstly mentioned by Ayala and Scuseria [J. Chem. Phys. 110, 3660 (1999)] and was improved by Surján [Chem. Phys. Lett. 406, 318 (2005)] as DM-Laplace MP2. This procedure, termed DC-DM MP2, requires the HF DM of holes, for which we propose two evaluation schemes in DC manner. Numerical studies reveal that the DC-DM MP2 energy deviation from canonical MP2 is the same order of magnitude as DC-HF energy deviation from conventional HF whichever type of hole DM is adopted. It is also confirmed that the central processing unit time of DC-DM MP2 is less than that of DM-Laplace MP2 because the DC-HF DM is sparser than conventional DM.
AB - The density matrix (DM) obtained from Yang's [Phys. Rev. Lett. 66, 1438 (1991)] divide-and-conquer (DC) Hartree-Fock (HF) calculation is applied to the explicit second-order Møller-Plesset perturbation (MP2) energy functional of the HF DM, which was firstly mentioned by Ayala and Scuseria [J. Chem. Phys. 110, 3660 (1999)] and was improved by Surján [Chem. Phys. Lett. 406, 318 (2005)] as DM-Laplace MP2. This procedure, termed DC-DM MP2, requires the HF DM of holes, for which we propose two evaluation schemes in DC manner. Numerical studies reveal that the DC-DM MP2 energy deviation from canonical MP2 is the same order of magnitude as DC-HF energy deviation from conventional HF whichever type of hole DM is adopted. It is also confirmed that the central processing unit time of DC-DM MP2 is less than that of DM-Laplace MP2 because the DC-HF DM is sparser than conventional DM.
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U2 - 10.1063/1.2388261
DO - 10.1063/1.2388261
M3 - Article
AN - SCOPUS:33751556021
VL - 125
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 20
M1 - 204106
ER -