Graph-Theoretic Molecular Fragmentation for Potential Surfaces Leads Naturally to a Tensor Network Form and Allows Accurate and Efficient Quantum Nuclear Dynamics.

Kumar, Anup; DeGregorio, Nicole; Ricard, Timothy; Iyengar, Srinivasan S

Kumar, Anup; DeGregorio, Nicole; Ricard, Timothy; Iyengar, Srinivasan S.

Afiliação

Kumar A; Department of Chemistry, and the Indiana University Quantum Science and Engineering Center (IU-QSEC), Indiana University, Bloomington, Indiana 47405, United States.
DeGregorio N; Department of Chemistry, and the Indiana University Quantum Science and Engineering Center (IU-QSEC), Indiana University, Bloomington, Indiana 47405, United States.
Ricard T; Department of Chemistry, and the Indiana University Quantum Science and Engineering Center (IU-QSEC), Indiana University, Bloomington, Indiana 47405, United States.
Iyengar SS; Department of Chemistry, and the Indiana University Quantum Science and Engineering Center (IU-QSEC), Indiana University, Bloomington, Indiana 47405, United States.

J Chem Theory Comput ; 18(12): 7243-7259, 2022 Dec 13.

Article em En | MEDLINE | ID: mdl-36332133

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2022 Tipo de documento: Article

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2022 Tipo de documento: Article