Quantifying the effects of the self-interaction error in DFT: When do the delocalized states appear?

Journal of Chemical Physics

Volumn 122, Issue 22, 2005, Pages

  Lundberg, Marcus ^a   Siegbahn, Per E M ^a  

^a STOCKHOLM UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY (DFT); ENERGY DIFFERENCE; METAL-METAL DISTANCES; SELF-INTERACTION ERROR (SIE);

BINDING ENERGY; CHARGE TRANSFER; ELECTRONIC STRUCTURE; ELECTRONS; PHASE TRANSITIONS; PROBABILITY DENSITY FUNCTION; SOLVENTS; SPECTROSCOPIC ANALYSIS; TRANSITION METALS;

MOLECULAR PHYSICS;

EID: 20544468409     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1926277     Document Type: Article

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