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Updated: Sep 10, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

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マルチレファレンスシステムの二重交換による第一位対称性適応変乱理論

Dominik Cieśliński1, Michał Przybytek1, Grzegorz Chałasiński1

  • 1University of Warsaw, Faculty of Chemistry, ul. L. Pasteura 1, 02-093 Warsaw, Poland.

Journal of chemical theory and computation
|August 20, 2025
PubMed
まとめ

この研究は,多構成対称性適応変乱理論 (SAPT ((MC)) を強化し,相互作用エネルギー計算の改善のための二重交換効果を含みます. 新しい方法はモデルシステムでテストされ,分子相互作用のより高い精度を提供します.

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