Density functional theory in transition-metal chemistry: A self-consistent hubbard U approach

Physical Review Letters

Volumn 97, Issue 10, 2006, Pages

  Kulik, Heather J ^a   Cococcioni, Matteo ^a   Scherlis, Damian A ^a   Marzari, Nicola ^a  

^a Massachusetts Institute of Technology   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CHEMICAL REACTIONS; GROUND STATE; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

GENERALIZED-GRADIENT APPROXIMATIONS; HUBBARD U CORRECTION; MULTIPLET STRUCTURES; TRANSITION-METAL CENTERS;

TRANSITION METALS;

EID: 33748334301     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.97.103001     Document Type: Article

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