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231225s2019 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.25854
|2 doi
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|a pubmed24n0990.xml
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|a eng
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| 100 |
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|a Rousse, François
|e verfasserin
|4 aut
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|a Incremental solver for orbital-free density functional theory
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|c 2019
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Revised 23.07.2019
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2019 Wiley Periodicals, Inc.
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|a First-principle calculations are still a challenge since they require a great amount of computational time. In this article, we introduce a new algorithm to perform orbital-free density functional theory (OF-DFT) calculations. Our new algorithm focuses computational efforts on important parts of the particle system, which, in the context of adaptively restrained particle simulations (ARPS) allows us to accelerate particle simulations. © 2019 Wiley Periodicals, Inc
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|a Journal Article
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|a ab-initio molecular dynamic
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| 650 |
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|a adaptively restrained particle simulations
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| 650 |
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|a incremental algorithm
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| 650 |
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|a orbital-free DFT
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| 650 |
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4 |
|a real-space finite-differences
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| 700 |
1 |
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|a Redon, Stéphane
|e verfasserin
|4 aut
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| 773 |
0 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 40(2019), 23 vom: 05. Sept., Seite 2013-2027
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:40
|g year:2019
|g number:23
|g day:05
|g month:09
|g pages:2013-2027
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|u http://dx.doi.org/10.1002/jcc.25854
|3 Volltext
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