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A highly efficient ...
A highly efficient Ab initio tight-binding-like approximate density-functional quantum mechanical method
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- Tu, Yaoquan (author)
- KTH,Teoretisk kemi
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Nilsson, Lennart (author)
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- Laaksonen, Aatto (author)
- Stockholms universitet,Institutionen för fysikalisk kemi, oorganisk kemi och strukturkemi
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(creator_code:org_t)
- Berlin, Heidelberg : Springer Berlin Heidelberg, 2007
- 2007
- English.
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In: Applied Parallel Computing. - Berlin, Heidelberg : Springer Berlin Heidelberg. - 9783540757542 ; , s. 100-108, s. 100-108
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- A highly efficient ab initio tight-binding-like approximate density-functional quantum mechanical method has recently been developed by us. In this method, the integrals related to the exchange-correlation part are obtained by higher order many-center expansions and all the integrals can be obtained by the interpolation of the look-up tables. The speed of the calculation is also enhanced by using a better way to choose the integrals in the look-up tables. It is shown that the calculated molecular equilibrium geometries and the reaction energies for hydrogenation reactions are very close to those from the usual density functional theory calculations.
Subject headings
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Publication and Content Type
- ref (subject category)
- kon (subject category)
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