Accurate magnetic exchange couplings in transition-metal complexes from constrained density-functional theory

Journal of Chemical Physics

Volumn 124, Issue 2, 2006, Pages

  Rudra, Indranil ^a   Wu, Qin ^a   Van Voorhis, Troy ^a  

^a MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY-FUNCTIONAL THEORY (DFT); KOHN-SHAM DETERMINANT; SELF-INTERACTION ERROR; SPIN DENSITY;

BIMETALS; CARRIER CONCENTRATION; COMPLEXATION; COMPUTER SIMULATION; MOLECULES; OPTIMIZATION; PROBABILITY DENSITY FUNCTION; TRANSITION METALS;

TRANSITION METAL COMPOUNDS;

EID: 30744440044     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2145878     Document Type: Article

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