GPU-Accelerated Large-Scale Excited-State Simulation Based on Divide-and-Conquer Time-Dependent Density-Functional Tight-Binding.

Yoshikawa, Takeshi; Komoto, Nana; Nishimura, Yoshifumi; Nakai, Hiromi

Yoshikawa, Takeshi; Komoto, Nana; Nishimura, Yoshifumi; Nakai, Hiromi.

Afiliação

Yoshikawa T; Waseda Research Institute for Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo, 169-8555, Japan.
Komoto N; Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo, 169-8555, Japan.
Nishimura Y; Waseda Research Institute for Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo, 169-8555, Japan.
Nakai H; Waseda Research Institute for Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo, 169-8555, Japan.

J Comput Chem ; 40(31): 2778-2786, 2019 12 05.

Article em En | MEDLINE | ID: mdl-31441083

Palavras-chave

divide-and-conquer method; excited-state theory; graphical processor unit; linear scaling; time-dependent density-functional tight-binding method

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Comput Chem Assunto da revista: QUIMICA Ano de publicação: 2019 Tipo de documento: Article País de afiliação: Japão

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