First-principles photoemission spectroscopy and orbital tomography in molecules from koopmans-compliant functionals.

Nguyen, Ngoc Linh; Borghi, Giovanni; Ferretti, Andrea; Dabo, Ismaila; Marzari, Nicola.

Afiliação

Nguyen NL; Theory and Simulations of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland.
Borghi G; Theory and Simulations of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland.
Ferretti A; Centro S3, CNR-Istituto Nanoscienze, 41125 Modena, Italy.
Dabo I; Department of Materials Science and Engineering, Materials Research Institute, and Penn State Institutes of Energy and the Environment, The Pennsylvania State University, University Park, Pennsylvania 16802, USA.
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, 1015 Lausanne, Switzerland.

Phys Rev Lett ; 114(16): 166405, 2015 Apr 24.

Article em En | MEDLINE | ID: mdl-25955063

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Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2015 Tipo de documento: Article

Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2015 Tipo de documento: Article