Accurate potential energy surfaces with a DFT U(R) approach

Journal of Chemical Physics

Volumn 135, Issue 19, 2011, Pages

  Kulik, Heather J ^a   Marzari, Nicola ^b  

^a STANFORD UNIVERSITY   (United States)

^b UNIVERSITY OF OXFORD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY-FUNCTIONAL APPROACH; DIATOMIC MOLECULES; EQUILIBRIUM BOND LENGTH; EXCHANGE-CORRELATION FUNCTIONALS; HUBBARD; LINEAR RESPONSE; LOCALIZED ELECTRONS; SELF-INTERACTION ERROR; TRANSITION-METAL OXIDES; TRANSITION-STATE;

BINDING ENERGY; ERRORS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; TRANSITION METALS;

QUANTUM CHEMISTRY;

ARTICLE; QUANTUM THEORY; SURFACE PROPERTY;

QUANTUM THEORY; SURFACE PROPERTIES;

EID: 81855213183     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3660353     Document Type: Article

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