TY - JOUR
T1 - Finite-temperature-based linear-scaling divide-and-conquer self-consistent field method for static electron correlation systems
AU - Yoshikawa, Takeshi
AU - Doi, Toshiki
AU - Nakai, Hiromi
N1 - Funding Information:
Some of the presented calculations were performed at the Research Center for Computational Science (RCCS), Okazaki Research Facilities, Institutes of Natural Sciences (NINS). This study was supported by the program ‟Elements Strategy Initiative to Form Core Research Center” of the Ministry of Education, Culture, Sports, Science and Technology (MEXT) .
Publisher Copyright:
© 2019 Elsevier B.V.
PY - 2019/6/16
Y1 - 2019/6/16
N2 - In this letter, we developed divide-and-conquer-based self-consistent-field methods with a finite-temperature (FT) scheme, denoted as FT-DC-SCF. The FT scheme can approximately involve the static correlation effect observed in bond-breaking reactions, double bond rotations, diradicals, and conjugated polymers within small additional computational costs. Test calculations of polyene, water cluster, diamond, graphene, magnesium oxide, and titanium demonstrate the high accuracy and efficiency of the developed FT-DC-SCF method. Furthermore, FT-DC-SCF was applied to the singlet-triplet energy gap and double bond rotation.
AB - In this letter, we developed divide-and-conquer-based self-consistent-field methods with a finite-temperature (FT) scheme, denoted as FT-DC-SCF. The FT scheme can approximately involve the static correlation effect observed in bond-breaking reactions, double bond rotations, diradicals, and conjugated polymers within small additional computational costs. Test calculations of polyene, water cluster, diamond, graphene, magnesium oxide, and titanium demonstrate the high accuracy and efficiency of the developed FT-DC-SCF method. Furthermore, FT-DC-SCF was applied to the singlet-triplet energy gap and double bond rotation.
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U2 - 10.1016/j.cplett.2019.04.001
DO - 10.1016/j.cplett.2019.04.001
M3 - Article
AN - SCOPUS:85063914088
VL - 725
SP - 18
EP - 23
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
ER -