Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data

Physical Review Letters

Volumn 102, Issue 7, 2009, Pages

  Tkatchenko, Alexandre ^a   Scheffler, Matthias ^a  

^a FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CARRIER CONCENTRATION; ELECTRON DENSITY MEASUREMENT; ELECTRONIC STRUCTURE; ELECTRONS; VAN DER WAALS FORCES;

ATOM IN A MOLECULES; BONDING ENVIRONMENTS; CORRECTION METHODS; DAMPING FUNCTIONS; DENSITY-FUNCTIONAL THEORY CALCULATIONS; ELECTRON DENSITIES; ELECTRONIC STRUCTURE CALCULATIONS; EXCHANGE-CORRELATION FUNCTIONAL; EXPERIMENTAL VALUES; FREE ATOMS; GROUND-STATE ELECTRONS; MEAN ABSOLUTE ERRORS; MEAN FIELDS; PARAMETER-FREE METHODS; REFERENCE DATUM; VAN DER WAALS INTERACTIONS; VAN DER WAALS RADIUS;

DENSITY FUNCTIONAL THEORY;

EID: 61349180195     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.102.073005     Document Type: Article

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