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
N1 - Funding Information:
This study was supported in part by a 21st century Center of Excellence (COE) “Practical Nano-Chemistry” from the Japanese Ministry of Education, Culture, Sports, Science and Technology (MEXT), by Nanoscience Program in the Next Generation Super Computing Project of MEXT, by a Grant-in-Aid for Exploratory Research “KAKENHI 16655010” from MEXT, and by a project research grant “Development of high-performance computational environment for quantum chemical calculation and its assessment” from the Advanced Research Institute for Science and Engineering (RISE) of Waseda University. One of the authors (M.K.) is indebted to the Research Fellowship for Young Scientists from Japan Society for the Promotion of Science (JSPS).
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 -