Exchange-correlation energy and potential as approximate functionals of occupied and virtual Kohn-Sham orbitals: Application to dissociating H2

Journal of Chemical Physics

Volumn 118, Issue 16, 2003, Pages 7183-7192

  Gruning M ^a   Gritsenko, O V ^a   Baerends, E J ^a  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CALCULATIONS; CHEMICAL BONDS; DISSOCIATION; ELECTRON ENERGY LEVELS; ELECTRON GAS; GREEN'S FUNCTION; HYDROGEN; OPTIMIZATION; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION;

EXCHANGE-CORRELATION ENERGY; GENERALIZED GRADIENT APPROXIMATION; LOCAL DENSITY APPROXIMATION; OPTIMIZED EFFECTIVE POTENTIAL; SELF-CONSISTENT KOHN-SHAM METHOD;

QUANTUM THEORY;

EID: 0038399787     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1562197     Document Type: Article

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