Unconstrained Energy Functionals for Electronic Structure Calculations

Journal of Computational Physics

Volumn 150, Issue 1, 1999, Pages 287-298

  Pfrommer, Bernd G ^a   Demmel, James ^b   Simon, Horst ^c  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

Conjugate gradients; Convergence; Density functional theory; Electronic structure; Energy functional; Unconstrained

Indexed keywords

CONJUGATE GRADIENT METHOD; DENSITY FUNCTIONAL THEORY; NUMERICAL METHODS; WAVE FUNCTIONS;

CONJUGATE GRADIENT; CONJUGATE GRADIENT SCHEMES; CONVERGENCE; DENSITY-FUNCTIONAL-THEORY; ELECTRONIC STRUCTURE CALCULATIONS; ELECTRONIC.STRUCTURE; ENERGY FUNCTIONALS; FUNCTIONALS; PERFORMANCE; UNCONSTRAINED;

ELECTRONIC STRUCTURE;

EID: 0000158311     PISSN: 00219991     EISSN: None     Source Type: Journal    
DOI: 10.1006/jcph.1998.6181     Document Type: Article

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