Document Detail

Hartree-Fock calculations with linearly scaling memory usage.
MedLine Citation:
PMID:  18532798     Owner:  NLM     Status:  MEDLINE    
We present an implementation of a set of algorithms for performing Hartree-Fock calculations with resource requirements in terms of both time and memory directly proportional to the system size. In particular, a way of directly computing the Hartree-Fock exchange matrix in sparse form is described which gives only small addressing overhead. Linear scaling in both time and memory is demonstrated in benchmark calculations for system sizes up to 11 650 atoms and 67 204 Gaussian basis functions on a single computer with 32 Gbytes of memory. The sparsity of overlap, Fock, and density matrices as well as band gaps are also shown for a wide range of system sizes, for both linear and three-dimensional systems.
Elias Rudberg; Emanuel H Rubensson; Paweł Sałek
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  The Journal of chemical physics     Volume:  128     ISSN:  0021-9606     ISO Abbreviation:  J Chem Phys     Publication Date:  2008 May 
Date Detail:
Created Date:  2008-06-05     Completed Date:  2008-07-30     Revised Date:  2013-05-27    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  United States    
Other Details:
Languages:  eng     Pagination:  184106     Citation Subset:  IM    
Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, Stockholm, Sweden.
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MeSH Terms
Computer Simulation*
Dipeptides / chemistry*
Models, Molecular
Quantum Theory
Time Factors
Reg. No./Substance:
0/Dipeptides; U5JDO2770Z/alanylglutamine

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