Issues and challenges in orbital-free density functional calculations

Computer Physics Communications

Volumn 183, Issue 12, 2012, Pages 2519-2527

  Karasiev, V V ^a   Trickey, S B ^a  

^a UNIVERSITY OF FLORIDA   (United States)

Author keywords

Electronic structure; Euler equation; Kinetic energy functional; Orbital free density functional theory

Indexed keywords

COMPUTATIONAL CHALLENGES; COMPUTATIONAL ISSUES; DENSITY FUNCTIONALS; DIATOMIC MOLECULES; ENERGY FUNCTIONALS; ENERGY MINIMA; EXCHANGE-CORRELATIONS; FUNCTIONALS; GENERALIZED GRADIENT APPROXIMATIONS; ISSUES AND CHALLENGES; ORBITAL-FREE DENSITY FUNCTIONAL THEORY; PERFORMANCE TESTING; PSEUDOPOTENTIAL CALCULATION; PSEUDOPOTENTIALS; SOLUTION ALGORITHMS;

ELECTRONIC STRUCTURE; EULER EQUATIONS; KINETIC ENERGY; KINETICS;

DENSITY FUNCTIONAL THEORY;

EID: 84865625934     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2012.06.016     Document Type: Article

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