Sparse matrix multiplications for linear scaling electronic structure calculations in an atom-centered basis set using multiatom blocks

Journal of Computational Chemistry

Volumn 24, Issue 5, 2003, Pages 618-622

  Saravanan, Chandra ^a,b   Shao, Yihan ^a   Baer, Roi ^c   Ross, Philip N ^b   Head Gordon, Martin ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^c HEBREW UNIVERSITY OF JERUSALEM   (Israel)

Author keywords

Electronic structure calculations; Linear scaling; Multiatom blocks

Indexed keywords

CARRIER CONCENTRATION; MATRIX ALGEBRA; PARAFFINS; POLYMERS;

SPARSE MATRIX;

ELECTRONIC STRUCTURE;

EID: 0037447290     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10224     Document Type: Article

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