Fractional occupation in Kohn-Sham density-functional theory and the treatment of non-pure-state v -representable densities

Physical Review A - Atomic, Molecular, and Optical Physics

Volumn 80, Issue 3, 2009, Pages

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

^a TEL AVIV UNIVERSITY   (Israel)

^b NUCLEAR RESEARCH CENTER NEGEV   (Israel)

^c KING'S COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

DEGENERATE STATE; FE ATOMS; GROUND-STATE DENSITY; KOHN-SHAM DENSITY-FUNCTIONAL THEORY; PHYSICAL SIGNIFICANCE; REFERENCE SYSTEMS;

ALGORITHMS; EMPLOYMENT; GROUND STATE; TIME VARYING SYSTEMS; WAVE FUNCTIONS;

DENSITY FUNCTIONAL THEORY;

EID: 70349494211     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.80.032115     Document Type: Article

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