Efficient parallel linear scaling construction of the density matrix for Born-Oppenheimer molecular dynamics.

Mniszewski, S M; Cawkwell, M J; Wall, M E; Mohd-Yusof, J; Bock, N; Germann, T C; Niklasson, A M N

Mniszewski, S M; Cawkwell, M J; Wall, M E; Mohd-Yusof, J; Bock, N; Germann, T C; Niklasson, A M N.

Afiliación

Mniszewski SM; Computer, Computational, and Statistical Sciences Division and Theoretical Division, Los Alamos National Laboratory , Los Alamos, New Mexico 87545, United States.
Cawkwell MJ; Computer, Computational, and Statistical Sciences Division and Theoretical Division, Los Alamos National Laboratory , Los Alamos, New Mexico 87545, United States.
Wall ME; Computer, Computational, and Statistical Sciences Division and Theoretical Division, Los Alamos National Laboratory , Los Alamos, New Mexico 87545, United States.
Mohd-Yusof J; Computer, Computational, and Statistical Sciences Division and Theoretical Division, Los Alamos National Laboratory , Los Alamos, New Mexico 87545, United States.
Bock N; Computer, Computational, and Statistical Sciences Division and Theoretical Division, Los Alamos National Laboratory , Los Alamos, New Mexico 87545, United States.
Germann TC; Computer, Computational, and Statistical Sciences Division and Theoretical Division, Los Alamos National Laboratory , Los Alamos, New Mexico 87545, United States.
Niklasson AM; Computer, Computational, and Statistical Sciences Division and Theoretical Division, Los Alamos National Laboratory , Los Alamos, New Mexico 87545, United States.

J Chem Theory Comput ; 11(10): 4644-54, 2015 Oct 13.

Article en En | MEDLINE | ID: mdl-26574255

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Chem Theory Comput Año: 2015 Tipo del documento: Article País de afiliación: Estados Unidos Pais de publicación: Estados Unidos

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