Spurious fractional charge on dissociated atoms: Pervasive and resilient self-interaction error of common density functionals

Journal of Chemical Physics

Volumn 125, Issue 19, 2006, Pages

  Ruzsinszky, Adrienn ^a,b   Perdew, John P ^a,b   Csonka, Gábor I ^c   Vydrov, Oleg A ^d   Scuseria, Gustavo E ^d  

^a Tulane University   (United States)

^b TULANE UNIVERSITY   (United States)

^c BUDAPEST UNIVERSITY OF TECHNOLOGY AND ECONOMICS   (Hungary)

^d RICE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; ELECTRONS; MOLECULAR DYNAMICS; QUANTUM THEORY;

EXCHANGE-CORRELATION ENERGY; ONE-ELECTRON SYSTEMS; SELF-INTERACTION-CORRECTED (SIC) SEMILOCAL APPROXIMATIONS;

PROBABILITY DENSITY FUNCTION;

EID: 33845342553     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2387954     Document Type: Article

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