書誌事項
- タイトル別名
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- Development of the Divide-and-Conquer Based Single Reference Theory for Static Correlation Systems with Finite Temperature Scheme
抄録
<p>We have developed the divide-and-conquer (DC) based self-consistent-field (SCF) method with finite-temperature (FT) scheme including the electronic entropy contribution, as denoted by FT-DC-SCF. This could approximately involve the static correlation effect appearing in bond-breaking systems, diradicals, and conjugated polymers, within small additional computational costs. This letter reports the energy errors for the conventional and FT-type DC-SCF calculations of polyethylene and polyacetylene. Furthermore, the singlet-triplet separation in polyacene is examined by adopting the conventional and FT-type DC-SCF methods. The numerical data confirm the effectiveness and accuracy of the FT-DC-SCF method.</p>
収録刊行物
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- Journal of Computer Chemistry, Japan
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Journal of Computer Chemistry, Japan 17 (5), 212-214, 2018
日本コンピュータ化学会
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キーワード
詳細情報 詳細情報について
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- CRID
- 1390001288122839040
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- NII論文ID
- 130007601610
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- ISSN
- 13473824
- 13471767
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- 本文言語コード
- ja
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- データソース種別
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- JaLC
- Crossref
- CiNii Articles
- KAKEN
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- 抄録ライセンスフラグ
- 使用不可