Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based <i>Ab Initio</i> Molecular Dynamics. 1. Theory, Algorithm, and Performance.

Ko, Hsin-Yu; Jia, Junteng; Santra, Biswajit; Wu, Xifan; Car, Roberto; DiStasio, Robert A

Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics. 1. Theory, Algorithm, and Performance.

Ko, Hsin-Yu; Jia, Junteng; Santra, Biswajit; Wu, Xifan; Car, Roberto; DiStasio, Robert A.

Afiliación

Ko HY; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States.
Jia J; Department of Chemistry, Princeton University, Princeton, New Jersey 08544, United States.
Santra B; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States.
Wu X; Department of Chemistry, Princeton University, Princeton, New Jersey 08544, United States.
Car R; Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, United States.
DiStasio RA; Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, United States.

J Chem Theory Comput ; 16(6): 3757-3785, 2020 Jun 09.

Article en En | MEDLINE | ID: mdl-32045232

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Prognostic_studies Idioma: En Revista: J Chem Theory Comput Año: 2020 Tipo del documento: Article País de afiliación: Estados Unidos Pais de publicación: Estados Unidos

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