Systematic sparse matrix error control for linear scaling electronic structure calculations

Journal of Computational Chemistry

Volumn 26, Issue 15, 2005, Pages 1628-1637

  Rubensson, Emanuel H ^a   SaŁek, Pawel ^a  

^a ALBANOVA UNIVERSITY CENTER   (Sweden)

Author keywords

Density purification; Linear scaling; Matrix error control

Indexed keywords

ALGORITHMS; ERROR ANALYSIS; MATRIX ALGEBRA;

DENSITY PURIFICATION; EXPONENTIAL GROWTH; LINEAR SCALING; MATRIX ERROR CONTROL;

ELECTRONIC STRUCTURE;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; COMPUTER SIMULATION; ELECTRON; QUANTUM THEORY; X RAY CRYSTALLOGRAPHY;

ALGORITHMS; COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; ELECTRONS; MODELS, CHEMICAL; MODELS, MOLECULAR; QUANTUM THEORY;

EID: 27844477884     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20315     Document Type: Article

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