Nudged elastic band calculations accelerated with Gaussian process regression.

Koistinen, Olli-Pekka; Dagbjartsdóttir, Freyja B; Ásgeirsson, Vilhjálmur; Vehtari, Aki; Jónsson, Hannes

Koistinen, Olli-Pekka; Dagbjartsdóttir, Freyja B; Ásgeirsson, Vilhjálmur; Vehtari, Aki; Jónsson, Hannes.

Afiliação

Koistinen OP; Helsinki Institute for Information Technology HIIT, Department of Computer Science, Aalto University, Espoo, Finland.
Dagbjartsdóttir FB; Science Institute and Faculty of Physical Sciences, University of Iceland, Reykjavík, Iceland.
Ásgeirsson V; Science Institute and Faculty of Physical Sciences, University of Iceland, Reykjavík, Iceland.
Vehtari A; Helsinki Institute for Information Technology HIIT, Department of Computer Science, Aalto University, Espoo, Finland.
Jónsson H; Science Institute and Faculty of Physical Sciences, University of Iceland, Reykjavík, Iceland.

J Chem Phys ; 147(15): 152720, 2017 Oct 21.

Article em En | MEDLINE | ID: mdl-29055305

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Texto completo: 1 Bases de dados: MEDLINE Idioma: En Revista: J Chem Phys Ano de publicação: 2017 Tipo de documento: Article País de afiliação: Finlândia