Calculation of core level shifts within DFT using pseudopotentials and localized basis sets

European Physical Journal B

Volumn 85, Issue 7, 2012, Pages

  Garcia Gil S ^a,b,c   Garcia A ^d   Ordejon P ^a  

^a CATALAN INSTITUTE OF NANOSCIENCE AND NANOTECHNOLOGY ICN2   (Spain)

^b CEMES CNRS   (France)

^c INSTITUT DES SCIENCES MOLÉCULAIRES D ORSAY   (France)

^d UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; CHARGE STATE; CORE LEVEL SHIFTS; DENSITY FUNCTIONAL THEORIES (DFT); INITIAL STATE; LOCALIZED ATOMIC ORBITALS; LOCALIZED BASIS SETS; PHOTOEMISSION PROCESS; PHYSICAL APPROXIMATIONS; PSEUDOPOTENTIALS; SI(001) SURFACES;

DENSITY FUNCTIONAL THEORY; QUANTUM CHEMISTRY; SILICON;

CORE LEVELS;

EID: 84864567497     PISSN: 14346028     EISSN: 14346036     Source Type: Journal    
DOI: 10.1140/epjb/e2012-30334-5     Document Type: Article

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