Self-interaction and strong correlation in DFTB

Journal of Physical Chemistry A

Volumn 111, Issue 26, 2007, Pages 5671-5677

  Hourahine, B ^a   Sanna, S ^b,c   Aradi, B ^c   Kohler C ^c   Niehaus, Th ^c   Frauenheim, Th ^c  

^a UNIVERSITY OF STRATHCLYDE   (United Kingdom)

^b UNIVERSITY OF PADERBORN   (Germany)

^c UNIVERSITY OF BREMEN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL POTENTIAL; DENSITY FUNCTIONAL THEORY; ELECTRONIC STATES; NICKEL COMPOUNDS; PARTICLE INTERACTIONS;

DENSITY FUNCTIONAL BASED TIGHT-BINDING (DFTB) METHODS; SELF INTERACTION CORRECTION;

GROUND STATE;

EID: 34547507487     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp070173b     Document Type: Conference Paper

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