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An efficient densit...
An efficient density-functional-theory force evaluation for large molecular systems
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Reine, Simen (författare)
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Krapp, Andreas (författare)
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Iozzi, Maria Francesca (författare)
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Bakken, Vebjorn (författare)
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Helgaker, Trygve (författare)
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Pawlowski, Filip (författare)
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- Salek, Pawel (författare)
- KTH,Teoretisk kemi
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(creator_code:org_t)
- AIP Publishing, 2010
- 2010
- Engelska.
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 133:4, s. 044102-
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- An efficient, linear-scaling implementation of Kohn Sham density-functional theory for the calculation of molecular forces for systems containing hundreds of atoms is presented. The density-fitted Coulomb force contribution is calculated in linear time by combining atomic integral screening with the continuous fast multipole method. For higher efficiency and greater simplicity, the near-field Coulomb force contribution is calculated by expanding the solid-harmonic Gaussian basis functions in Hermite rather than Cartesian Gaussians. The efficiency and linear complexity of the molecular-force evaluation is demonstrated by sample calculations and applied to the geometry optimization of a few selected large systems. (C) 2010 American Institute of Physics. [doi:10.1063/1.3459061]
Ämnesord
- TEKNIK OCH TEKNOLOGIER -- Kemiteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Chemical Engineering (hsv//eng)
Nyckelord
- Chemical engineering
- Kemiteknik
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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