TY - JOUR
T1 - Linear-scaling electronic structure calculation program based on divide-and-conquer method
AU - Nakai, Hiromi
AU - Kobayashi, Masato
N1 - Funding Information:
Some of the calculations were performed at the Research Center for Computational Science (RCCS), Okazaki Research Facilities, National Institutes of Natural Sciences (NINS). This study was supported in part by Grants-in-Aid for Challenging Exploratory Research “KAKENHI 22655008” and for Young Scientists (B) “KAKENHI 22750016” from the Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan; by the Nanoscience Program in the Next Generation Super Computing Project of the MEXT; by the Global Center Of Excellence (COE) “Practical Chemical Wisdom” from the MEXT; by a Waseda University Grant for Special Research Projects “2010B-156”; and by a project research grant for “Practical in-silico chemistry for material design” from the Research Institute for Science and Engineering (RISE), Waseda University.
PY - 2011
Y1 - 2011
N2 - In 2009, the authors implemented the linear-scaling divide-and-conquer (DC) methods into the GAMESS quantum chemistry package. This program enabled fast energy calculations of closed-shell large molecules with high accuracy in Hartree-Fock (HF), density functional theory, and post-HF levels of theory. After the first implementation, we extended the applicability of the DC scheme into several directions. In this Paper, we summarized recent and future developments in the DC code in GAMESS, namely, the energy gradient methods and open-shell treatments.
AB - In 2009, the authors implemented the linear-scaling divide-and-conquer (DC) methods into the GAMESS quantum chemistry package. This program enabled fast energy calculations of closed-shell large molecules with high accuracy in Hartree-Fock (HF), density functional theory, and post-HF levels of theory. After the first implementation, we extended the applicability of the DC scheme into several directions. In this Paper, we summarized recent and future developments in the DC code in GAMESS, namely, the energy gradient methods and open-shell treatments.
KW - Divide-and-conquer method
KW - Electron correlation
KW - Energy gradient
KW - Open-shell system
KW - Self-consistent field calculation
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U2 - 10.1016/j.procs.2011.04.122
DO - 10.1016/j.procs.2011.04.122
M3 - Conference article
AN - SCOPUS:79958246725
VL - 4
SP - 1145
EP - 1150
JO - Procedia Computer Science
JF - Procedia Computer Science
SN - 1877-0509
T2 - 11th International Conference on Computational Science, ICCS 2011
Y2 - 1 June 2011 through 3 June 2011
ER -