Assessment of ten DFT methods in predicting structures of sheet silicates: Importance of dispersion corrections

Journal of Chemical Physics

Volumn 137, Issue 11, 2012, Pages

  Tunega, Daniel ^a,b   Bučko, Tomáš ^b,c   Zaoui, Ali ^d  

^a UNIVERSITY OF NATURAL RESOURCES AND LIFE SCIENCES   (Austria)

^b INSTITUTE OF CHEMISTRY   (Slovakia)

^c Faculty of Natural Sciences   (Slovakia)

^d Mines Douai   (France)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY METHODS; DFT CALCULATION; DFT METHOD; DISPERSION CORRECTION; DISPERSIVE FORCES; FUNCTIONALS; LATTICE VECTORS; LAYER STACKING; LIZARDITE; NON-BONDING INTERACTIONS; RELATIVE ERRORS; SOLID SURFACE; STRUCTURAL PARAMETER;

DENSITY FUNCTIONAL THEORY; DISPERSIONS; HYDROGEN BONDS; KAOLINITE; SILICATE MINERALS; VAN DER WAALS FORCES;

FORECASTING;

EID: 84866946831     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4752196     Document Type: Article

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