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231222s2003 xx ||||| 00| ||eng c |
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|a (DE-627)NLM122808266
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|a (NLM)12497596
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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| 100 |
1 |
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|a Mitin, Alexander V
|e verfasserin
|4 aut
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| 245 |
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|a Parallel stored-integral and semidirect Hartree-Fock and DFT methods with data compression
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|c 2003
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|a Text
|b txt
|2 rdacontent
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|a ohne Hilfsmittel zu benutzen
|b n
|2 rdamedia
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|a Band
|b nc
|2 rdacarrier
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|a Date Completed 18.06.2003
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|a Date Revised 04.11.2003
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|a published: Print
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright 2002 Wiley Periodicals, Inc.
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|a Recent developments in magnetic disk technology have made stored-integral techniques competitive with the currently more widely used direct methods, which involve the recalculation of the basic two-electron integrals. We present efficient conventional (all integrals stored) and semidirect Hartree-Fock and DFT algorithms with data compression for single-processor and distributed memory parallel computers, and compare them with the corresponding direct algorithms. On inexpensive modern personal computer-based hardware, the stored integral method is up to three times more efficient than the direct method in terms of total elapsed job time
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|a Journal Article
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|a Baker, Jon
|e verfasserin
|4 aut
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|a Wolinski, Krzysztof
|e verfasserin
|4 aut
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| 700 |
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|a Pulay, Peter
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 24(2003), 2 vom: 30. Jan., Seite 154-60
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:24
|g year:2003
|g number:2
|g day:30
|g month:01
|g pages:154-60
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|a AR
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|d 24
|j 2003
|e 2
|b 30
|c 01
|h 154-60
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