Extending the applicability of the Tkatchenko-Scheffler dispersion correction via iterative Hirshfeld partitioning

Journal of Chemical Physics

Volumn 141, Issue 3, 2014, Pages

  Bučko, Tomáš ^a,e   Lebègue, Sébastien ^b,c   Ángyán, János G ^b,c,d   Hafner, Jürgen ^b  

^a Physics and Informatics   (Slovakia)

^b UNIVERSITÉ DE LORRAINE   (France)

^c CNRS   (France)

^d UNIVERSITY OF PANNONIA   (Hungary)

^e INSTITUTE OF CHEMISTRY   (Slovakia)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTALLINE MATERIALS; DISPERSIONS; IONS;

COMPLEX INTERMETALLIC COMPOUNDS; COVALENT INTERACTIONS; DISPERSION COEFFICIENT; DISPERSION CORRECTION; DISPERSION INTERACTION; HIRSHFELD PARTITIONING; ISO-ELECTRONIC SERIES; MOLECULAR ADSORPTION;

ITERATIVE METHODS;

EID: 84904620962     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4890003     Document Type: Article

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