Year: 2009
Communications in Computational Physics, Vol. 5 (2009), Iss. 5 : pp. 959–985
Abstract
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.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/2009-CiCP-7773
Communications in Computational Physics, Vol. 5 (2009), Iss. 5 : pp. 959–985
Published online: 2009-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 27