About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error

Journal of Chemical Physics

Volumn 123, Issue 16, 2005, Pages

  Ruiz, Eliseo ^a   Alvarez, Santiago ^a   Cano, Joan ^a,b   Polo, Víctor ^c  

^a UNIVERSITY OF BARCELONA   (Spain)

^b INSTITUCIÓ CATALANA DE RECERCA I ESTUDIS AVANÇATS ICREA   (Spain)

^c UNIVERSITAT JAUME I   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

EXCHANGE COUPLING CONSTANTS; NONDYNAMICAL CORRELATION ENERGY; SELF-INTERACTION ERROR;

COMPUTER SIMULATION; PARAMAGNETISM; PROBABILITY DENSITY FUNCTION;

IRON COMPOUNDS;

EID: 27344445340     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2085171     Document Type: Article

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