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Numerical methods f...
Numerical methods for solving the Hartree-Fock equations of diatomic molecules I.
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- Morrison, John C. (författare)
- University of Louisville
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- Boyd, Scott (författare)
- University of Louisville
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- Marsano, Luis (författare)
- University of Louisville
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- Bialecki, Bernard (författare)
- Colorado School of Mines
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- Ericsson, Thomas, 1954 (författare)
- Gothenburg University,Göteborgs universitet,Institutionen för matematiska vetenskaper, matematik,Department of Mathematical Sciences, Mathematics,University of Gothenburg,Chalmers tekniska högskola,Chalmers University of Technology
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- Santos, Jose Paulo (författare)
- Nova University of Lisbon, Portugal
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(creator_code:org_t)
- 2009
- 2009
- Engelska.
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Ingår i: Communications in Computational Physics. - 1815-2406 .- 1991-7120. ; 5:5, s. 959-985
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Abstract
Ämnesord
Stäng
- The theory of domain decomposition is described and used to divide the variable domain of a diatomic molecule into separate regions which are solved independently. This approach makes it possible to use fast Krylov methods in the broad interior of the region while using explicit methods such as Gaussian elimination on the boundaries. As is demonstrated by solving a number of model problems, these methods enable one to obtain solutions of the relevant partial differential equations and eigenvalue equations accurate to six significant figures with a small amount of computational time. Since the numerical approach described in this article decomposes the variable space into separate regions where the equations are solved independently, our approach is very well-suited to parallel computing and offers the long term possibility of studying complex molecules by dividing them into smaller fragments that are calculated separately.
Ämnesord
- NATURVETENSKAP -- Matematik -- Beräkningsmatematik (hsv//swe)
- NATURAL SCIENCES -- Mathematics -- Computational Mathematics (hsv//eng)
- NATURVETENSKAP -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)
Nyckelord
- Fast Krylov methods
- splines
- Hartree-Fock equations
- diatomic molecules
- eigenvalue problem.
- splines
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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