Optimization of effective atom centered potentials for London dispersion forces in density functional theory

Physical Review Letters

Volumn 93, Issue 15, 2004, Pages

  Von Lilienfeld, O Anatole ^a   Tavernelli, Ivano ^a   Rothlisberger, Ursula ^a   Sebastiani, Daniel ^b  

^a EPFL   (Switzerland)

^b MAX PLANCK INSTITUTE FOR POLYMER RESEARCH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CARRIER CONCENTRATION; CORRELATION METHODS; DISSOCIATION; ELECTRIC FIELD EFFECTS; ELECTRONIC STRUCTURE; GRADIENT METHODS; GROUND STATE; MOLECULAR DYNAMICS; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION; VAN DER WAALS FORCES;

ANGULAR MOMENTUM; DENSITY FUNCTIONAL THEORY (DFT); EFFECTIVE CORE POTENTIALS (ECP); GENERALIZED GRADIENT APPROXIMATION (GGA);

ATOMIC PHYSICS;

EID: 19644400832     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevLett.93.153004     Document Type: Article

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