Abstract
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.
| Original language | English |
|---|---|
| Pages (from-to) | 18-23 |
| Number of pages | 6 |
| Journal | Chemical Physics Letters |
| Volume | 725 |
| DOIs | |
| Publication status | Published - 2019 Jun 16 |
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ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
Cite this
Finite-temperature-based linear-scaling divide-and-conquer self-consistent field method for static electron correlation systems. / Yoshikawa, Takeshi; Doi, Toshiki; Nakai, Hiromi.
In: Chemical Physics Letters, Vol. 725, 16.06.2019, p. 18-23.Research output: Contribution to journal › Article
}
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
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.
UR - http://www.scopus.com/inward/record.url?scp=85063914088&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85063914088&partnerID=8YFLogxK
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 -