Accelerating Hybrid Density Functional Theory Molecular Dynamics Simulations by Seminumerical Integration, Resolution-of-the-Identity Approximation, and Graphics Processing Units.

Laqua, Henryk; Dietschreit, Johannes C B; Kussmann, Jörg; Ochsenfeld, Christian

Laqua, Henryk; Dietschreit, Johannes C B; Kussmann, Jörg; Ochsenfeld, Christian.

Afiliação

Laqua H; Department of Chemistry, Chair of Theoretical Chemistry, University of Munich (LMU), D-81377 München, Germany.
Dietschreit JCB; Department of Chemistry, Chair of Theoretical Chemistry, University of Munich (LMU), D-81377 München, Germany.
Kussmann J; Department of Chemistry, Chair of Theoretical Chemistry, University of Munich (LMU), D-81377 München, Germany.
Ochsenfeld C; Department of Chemistry, Chair of Theoretical Chemistry, University of Munich (LMU), D-81377 München, Germany.

J Chem Theory Comput ; 18(10): 6010-6020, 2022 Oct 11.

Article em En | MEDLINE | ID: mdl-36136665

Assuntos

Simulação de Dinâmica Molecular; Teoria Quântica; Adenina; Citosina; Teoria da Densidade Funcional; Guanina; Timina

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Texto completo: 1 Bases de dados: MEDLINE Assunto principal: Teoria Quântica / Simulação de Dinâmica Molecular Tipo de estudo: Guideline Idioma: En Revista: J Chem Theory Comput Ano de publicação: 2022 Tipo de documento: Article País de afiliação: Alemanha

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