Functional Extrapolations to Tame Unbound Anions in Density-Functional Theory Calculations.

Nattino, Francesco; Dupont, Céline; Marzari, Nicola; Andreussi, Oliviero.

Afiliação

Nattino F; Theory and Simulations of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne , Lausanne CH-1015 , Switzerland.
Dupont C; Laboratoire Interdisciplinaire Carnot de Bourgogne (ICB), UMR 6303, CNRS, Université de Bourgogne Franche-Comté , BP 47870, Dijon Cedex 21078 , France.
Marzari N; Theory and Simulations of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne , Lausanne CH-1015 , Switzerland.
Andreussi O; Department of Physics , University of North Texas , Denton , Texas 76207 , United States.

J Chem Theory Comput ; 15(11): 6313-6322, 2019 Nov 12.

Article em En | MEDLINE | ID: mdl-31580667

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2019 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2019 Tipo de documento: Article