A quantum algorithm for spin chemistry: a Bayesian exchange coupling parameter calculator with broken-symmetry wave functions.

Sugisaki, Kenji; Toyota, Kazuo; Sato, Kazunobu; Shiomi, Daisuke; Takui, Takeji

Sugisaki, Kenji; Toyota, Kazuo; Sato, Kazunobu; Shiomi, Daisuke; Takui, Takeji.

Afiliación

Sugisaki K; Department of Chemistry and Molecular Materials Science, Graduate School of Science, Osaka City University 3-3-138 Sugimoto, Sumiyoshi-ku Osaka 558-8585 Japan sugisaki@sci.osaka-cu.ac.jp sato@sci.osaka-cu.ac.jp takui@sci.osaka-cu.ac.jp.
Toyota K; JST PRESTO 4-1-8 Honcho Kawaguchi Saitama 332-0012 Japan.
Sato K; Department of Chemistry and Molecular Materials Science, Graduate School of Science, Osaka City University 3-3-138 Sugimoto, Sumiyoshi-ku Osaka 558-8585 Japan sugisaki@sci.osaka-cu.ac.jp sato@sci.osaka-cu.ac.jp takui@sci.osaka-cu.ac.jp.
Shiomi D; Department of Chemistry and Molecular Materials Science, Graduate School of Science, Osaka City University 3-3-138 Sugimoto, Sumiyoshi-ku Osaka 558-8585 Japan sugisaki@sci.osaka-cu.ac.jp sato@sci.osaka-cu.ac.jp takui@sci.osaka-cu.ac.jp.
Takui T; Department of Chemistry and Molecular Materials Science, Graduate School of Science, Osaka City University 3-3-138 Sugimoto, Sumiyoshi-ku Osaka 558-8585 Japan sugisaki@sci.osaka-cu.ac.jp sato@sci.osaka-cu.ac.jp takui@sci.osaka-cu.ac.jp.

Chem Sci ; 12(6): 2121-2132, 2020 Dec 24.

Article en En | MEDLINE | ID: mdl-34163976

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Prognostic_studies Idioma: En Revista: Chem Sci Año: 2020 Tipo del documento: Article

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