Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods.

Kapil, V; VandeVondele, J; Ceriotti, M

Kapil, V; VandeVondele, J; Ceriotti, M.

Afiliação

Kapil V; Laboratory of Computational Science and Modelling, Institute of Materials, Ecole Polytechnique Fédérale de Lausanne, Lausanne, Switzerland.
VandeVondele J; Department of Materials, ETH Zurich, Wolfgang-Pauli-Strasse 27, CH-8093 Zurich, Switzerland.
Ceriotti M; Laboratory of Computational Science and Modelling, Institute of Materials, Ecole Polytechnique Fédérale de Lausanne, Lausanne, Switzerland.

J Chem Phys ; 144(5): 054111, 2016 Feb 07.

Article em En | MEDLINE | ID: mdl-26851912

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Health_economic_evaluation / Prognostic_studies Idioma: En Ano de publicação: 2016 Tipo de documento: Article

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