Accelerated Block Preconditioned Gradient method for large scale wave functions calculations in Density Functional Theory

Journal of Computational Physics

Volumn 229, Issue 2, 2010, Pages 441-452

  Fattebert, J L ^a  

^a LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

Author keywords

Block Preconditioned Gradient; Density Functional Theory; Kohn Sham equations

Indexed keywords

ACCELERATION; DEGREES OF FREEDOM (MECHANICS); ELECTRONIC STRUCTURE; GRADIENT METHODS; WAVE FUNCTIONS;

BLOCK PRECONDITIONED GRADIENT; DENSITY-FUNCTIONAL-THEORY; DISCRETIZATION SCHEME; ELECTRONIC.STRUCTURE; ITERATIVE ALGORITHM; KOHN SHAM EQUATIONS; LARGE-SCALES; NON LINEAR; NUMBER OF DEGREES OF FREEDOM; PRECONDITIONED GRADIENT METHOD;

DENSITY FUNCTIONAL THEORY;

EID: 78649445001     PISSN: 00219991     EISSN: 10902716     Source Type: Journal    
DOI: 10.1016/j.jcp.2009.09.035     Document Type: Article

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