Toward a systematic improvement of the fixed-node approximation in diffusion Monte Carlo for solids-A case study in diamond.

Benali, Anouar; Gasperich, Kevin; Jordan, Kenneth D; Applencourt, Thomas; Luo, Ye; Bennett, M Chandler; Krogel, Jaron T; Shulenburger, Luke; Kent, Paul R C; Loos, Pierre-François; Scemama, Anthony; Caffarel, Michel

Benali, Anouar; Gasperich, Kevin; Jordan, Kenneth D; Applencourt, Thomas; Luo, Ye; Bennett, M Chandler; Krogel, Jaron T; Shulenburger, Luke; Kent, Paul R C; Loos, Pierre-François; Scemama, Anthony; Caffarel, Michel.

Afiliación

Benali A; Computational Sciences Division, Argonne National Laboratory, Argonne, Illinois 60439, USA.
Gasperich K; Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, USA.
Jordan KD; Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, USA.
Applencourt T; Argonne Leadership Computing Facility, Argonne National Laboratory, Argonne, Illinois 60439, USA.
Luo Y; Computational Sciences Division, Argonne National Laboratory, Argonne, Illinois 60439, USA.
Bennett MC; Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA.
Krogel JT; Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA.
Shulenburger L; HEDP Theory Department, Sandia National Laboratories, Albuquerque, New Mexico 87185, USA.
Kent PRC; Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA.
Loos PF; Laboratoire de Chimie et Physique Quantiques, Université de Toulouse, CNRS, UPS, Toulouse, France.
Scemama A; Laboratoire de Chimie et Physique Quantiques, Université de Toulouse, CNRS, UPS, Toulouse, France.
Caffarel M; Laboratoire de Chimie et Physique Quantiques, Université de Toulouse, CNRS, UPS, Toulouse, France.

J Chem Phys ; 153(18): 184111, 2020 Nov 14.

Article en En | MEDLINE | ID: mdl-33187421

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Guideline Idioma: En Revista: J Chem Phys Año: 2020 Tipo del documento: Article País de afiliación: Estados Unidos Pais de publicación: Estados Unidos

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