Improving the scaling and performance of multiple time stepping-based molecular dynamics with hybrid density functionals.

Mandal, Sagarmoy; Kar, Ritama; Klöffel, Tobias; Meyer, Bernd; Nair, Nisanth N

Mandal, Sagarmoy; Kar, Ritama; Klöffel, Tobias; Meyer, Bernd; Nair, Nisanth N.

Afiliação

Mandal S; Department of Chemistry, Indian Institute of Technology Kanpur (IITK), Kanpur, India.
Kar R; Interdisciplinary Center for Molecular Materials and Computer Chemistry Center, Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU), Erlangen, Germany.
Klöffel T; Erlangen National High Performance Computing Center (NHR@FAU), Friedrich-Alexander-Universität Erlangen-Nürnberg, Erlangen, Germany.
Meyer B; Department of Chemistry, Indian Institute of Technology Kanpur (IITK), Kanpur, India.
Nair NN; Interdisciplinary Center for Molecular Materials and Computer Chemistry Center, Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU), Erlangen, Germany.

J Comput Chem ; 43(9): 588-597, 2022 Apr 05.

Article em En | MEDLINE | ID: mdl-35147988

Palavras-chave

CPMD; ab initio molecular dynamics; density functional theory; hybrid functionals; plane wave basis set; task group

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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