Controlling errors in recursive Fermi-Dirac operator expansions with applications in electronic structure theory

SIAM Journal on Scientific Computing

Volumn 34, Issue 1, 2012, Pages

  Rubensson, Emanuel H ^a  

^a UPPSALA UNIVERSITY   (Sweden)

Author keywords

Density functional theory; Electronic structure; Electronic temperature; Fermi Dirac distribution; Fermi Dirac operator expansion

Indexed keywords

COMPUTATION THEORY; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; EXPANSION; MATRIX ALGEBRA; NUMBER THEORY;

COMPUTATIONAL COSTS; CONDITION NUMBERS; DENSITY MATRIX; DENSITY-FUNCTIONAL-THEORY; ELECTRONIC STRUCTURE THEORY; ELECTRONIC TEMPERATURE; ELECTRONIC.STRUCTURE; FERMI-DIRAC DISTRIBUTION; FERMI-DIRAC OPERATOR EXPANSIONS; ONE-ELECTRON DENSITY MATRIX;

ERRORS;

EID: 84861414916     PISSN: 10648275     EISSN: None     Source Type: Journal    
DOI: 10.1137/11083352X     Document Type: Article

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