A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: Improving reproducibility and reducing the trial-wave-function bias.

Zen, Andrea; Brandenburg, Jan Gerit; Michaelides, Angelos; Alfè, Dario

Zen, Andrea; Brandenburg, Jan Gerit; Michaelides, Angelos; Alfè, Dario.

Afiliação

Zen A; Thomas Young Centre, University College London, London WC1H 0AH, United Kingdom.
Brandenburg JG; Thomas Young Centre, University College London, London WC1H 0AH, United Kingdom.
Michaelides A; Thomas Young Centre, University College London, London WC1H 0AH, United Kingdom.
Alfè D; Thomas Young Centre, University College London, London WC1H 0AH, United Kingdom.

J Chem Phys ; 151(13): 134105, 2019 Oct 07.

Article em En | MEDLINE | ID: mdl-31594339

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Texto completo: 1 Temas: ECOS / Financiamentos_gastos Bases de dados: MEDLINE Idioma: En Revista: J Chem Phys Ano de publicação: 2019 Tipo de documento: Article País de afiliação: Reino Unido

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