Ensemble v-representable ab initio density-functional calculation of energy and spin in atoms: A test of exchange-correlation approximations

Physical Review A - Atomic, Molecular, and Optical Physics

Volumn 82, Issue 4, 2010, Pages

  Kraisler, Eli ^a,b   Makov, Guy ^c   Kelson, Itzhak ^a  

^a TEL AVIV UNIVERSITY   (Israel)

^b NUCLEAR RESEARCH CENTER NEGEV   (Israel)

^c BEN GURION UNIVERSITY OF THE NEGEV   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; DENSITY-FUNCTIONAL CALCULATIONS; ELECTRON APPROXIMATION; ELECTRONIC CONFIGURATION; EXCHANGE-CORRELATION FUNCTIONALS; EXCHANGE-CORRELATIONS; EXPERIMENTAL DATA; GENERALIZED GRADIENT APPROXIMATIONS; GLOBAL MINIMA; GROUND-STATE DENSITY; IONIZATION ENERGIES; LANTHANIDES; LOCAL SPIN; NONLOCAL; REFERENCE SYSTEMS; SMALL VARIATIONS; SPIN STATE; SPIN VALUE; TOTAL ENERGY;

ATOMS; PLATINUM; RARE EARTH ELEMENTS; SPIN DYNAMICS; WAVE FUNCTIONS;

DENSITY FUNCTIONAL THEORY;

EID: 78650959628     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.82.042516     Document Type: Article

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