Prediction of core level binding energies in density functional theory: Rigorous definition of initial and final state contributions and implications on the physical meaning of Kohn-Sham energies

Journal of Chemical Physics

Volumn 142, Issue 21, 2015, Pages

  Pueyo Bellafont, Noèlia ^a   Bagus, Paul S ^b   Illas, Francesc ^a  

^a UNIVERSITY OF BARCELONA   (Spain)

^b UNIVERSITY OF NORTH TEXAS   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; BINS; CORE LEVELS; DECOMPOSITION; EIGENVALUES AND EIGENFUNCTIONS; MOLECULAR PHYSICS;

BAND STRUCTURE CALCULATION; CONDENSED PHASE; EIGENVALUES; HARTREE-FOCK; INITIAL STATE; KOHN-SHAM ORBITALS; PHYSICAL MEANINGS; SYSTEMATIC STUDY;

DENSITY FUNCTIONAL THEORY;

EID: 84930670537     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4921823     Document Type: Article

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