Parallel implementation of efficient charge-charge interaction evaluation scheme in periodic divide-and-conquer density-functional tight-binding calculations.

Nishimura, Yoshifumi; Nakai, Hiromi

Nishimura, Yoshifumi; Nakai, Hiromi.

Afiliación

Nishimura Y; Research Institute for Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo, 169-8555, Japan.
Nakai H; Research Institute for Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo, 169-8555, Japan.

J Comput Chem ; 39(2): 105-116, 2018 Jan 15.

Article en En | MEDLINE | ID: mdl-29047123

Palabras clave

density-functional tight-binding method; divide-and-conquer method; massively parallel calculation; multipole expansion; periodic boundary condition

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Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Idioma: En Revista: J Comput Chem Asunto de la revista: QUIMICA Año: 2018 Tipo del documento: Article País de afiliación: Japón

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