Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations

Journal of Chemical Physics

Volumn 129, Issue 1, 2008, Pages

  Mosey, Nicholas J ^a   Liao, Peilin ^b   Carter, Emily A ^a  

^a Princeton University   (United States)

^b PRINCETON UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC PHYSICS; ATOMS; CALCULATIONS; CHEMICAL BONDS; DISCRETE FOURIER TRANSFORMS; ERRORS; EXCHANGE INTERACTIONS; FLOW INTERACTIONS; IRON OXIDES; MOLECULAR ORBITALS; MOLECULAR PHYSICS; MOLECULES; OZONE WATER TREATMENT; PROBABILITY DENSITY FUNCTION; QUANTUM CHEMISTRY; SULFUR COMPOUNDS;

(E ,2E) THEORY; AB INITIO; AB INITIO APPROACH; AMERICAN INSTITUTE OF PHYSICS (AIP); CORRELATED ELECTRON MATERIALS; DENSITY-FUNCTIONAL THEORY (DFT); DFT CALCULATIONS; EXCHANGE INTEGRALS; EXCHANGE PARAMETERS; INTRA-ATOMIC; LOCALIZED STATES; ORBITALS; QUANTUM-MECHANICAL (QM); SELF INTERACTIONS; STRONGLY CORRELATED ELECTRON SYSTEMS (SCES); UNRESTRICTED HARTREE FOCK (UHF);

DENSITY FUNCTIONAL THEORY;

EID: 46849113036     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2943142     Document Type: Article

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