Finite-temperature-based linear-scaling divide-and-conquer self-consistent field method for static electron correlation systems

Research output: Contribution to journalArticle

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 languageEnglish
Pages (from-to)18-23
Number of pages6
JournalChemical Physics Letters
Volume725
DOIs
Publication statusPublished - 2019 Jun 16

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Electron correlations
self consistent fields
scaling
direct current
electrons
Temperature
temperature
Magnesium Oxide
Polyenes
Diamond
magnesium oxides
Graphite
Conjugated polymers
Titanium
graphene
Energy gap
titanium
diamonds
costs
Water

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

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title = "Finite-temperature-based linear-scaling divide-and-conquer self-consistent field method for static electron correlation systems",
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.",
author = "Takeshi Yoshikawa and Toshiki Doi and Hiromi Nakai",
year = "2019",
month = "6",
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doi = "10.1016/j.cplett.2019.04.001",
language = "English",
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journal = "Chemical Physics Letters",
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publisher = "Elsevier",

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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.

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