| Hartree-Fock calculations with linearly scaling memory usage. | |
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MedLine Citation:
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PMID: 18532798 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
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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. |
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Authors:
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Elias Rudberg; Emanuel H Rubensson; Paweł Sałek |
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Publication Detail:
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Type: Journal Article |
Journal Detail:
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Title: The Journal of chemical physics Volume: 128 ISSN: 0021-9606 ISO Abbreviation: J Chem Phys Publication Date: 2008 May |
Date Detail:
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Created Date: 2008-06-05 Completed Date: 2008-07-30 Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 0375360 Medline TA: J Chem Phys Country: United States |
Other Details:
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Languages: eng Pagination: 184106 Citation Subset: IM |
Affiliation:
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Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, Stockholm, Sweden. elias@theochem.kth.se |
Export Citation:
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| MeSH Terms | |
Descriptor/Qualifier:
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Algorithms* Computer Simulation* Dipeptides / chemistry* Memory* Models, Molecular Quantum Theory Time Factors |
| Chemical | |
Reg. No./Substance:
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0/Dipeptides; 39537-23-0/alanylglutamine |
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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