Implementation of real-time TDDFT for periodic systems in the open-source PySCF software package.

Hanasaki, Kota; Ali, Zulfikhar A; Choi, Min; Del Ben, Mauro; Wong, Bryan M

Hanasaki, Kota; Ali, Zulfikhar A; Choi, Min; Del Ben, Mauro; Wong, Bryan M.

Afiliação

Hanasaki K; Department of Chemical & Environmental Engineering, Materials Science & Engineering Program, Department of Chemistry, and Department of Physics & Astronomy, University of California-Riverside, Riverside, California, USA.
Ali ZA; Department of Chemical & Environmental Engineering, Materials Science & Engineering Program, Department of Chemistry, and Department of Physics & Astronomy, University of California-Riverside, Riverside, California, USA.
Choi M; Department of Chemical & Environmental Engineering, Materials Science & Engineering Program, Department of Chemistry, and Department of Physics & Astronomy, University of California-Riverside, Riverside, California, USA.
Del Ben M; Applied Mathematics & Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California, USA.
Wong BM; Department of Chemical & Environmental Engineering, Materials Science & Engineering Program, Department of Chemistry, and Department of Physics & Astronomy, University of California-Riverside, Riverside, California, USA.

J Comput Chem ; 44(9): 980-987, 2023 Apr 05.

Article em En | MEDLINE | ID: mdl-36564979

Palavras-chave

Gaussian basis; electron dynamics; electron transfer; periodic systems; photophysics; real-time time-dependent density functional theory

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2023 Tipo de documento: Article

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2023 Tipo de documento: Article