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Analysis of SCF iteration methods and the development of an improved iteration scheme for large dimensional problems

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dc.contributor.advisor Badziag P, Dr en
dc.contributor.author Solms F en
dc.date.accessioned 2016-09-22T11:54:21Z
dc.date.available 2016-09-22T11:54:21Z
dc.date.submitted 1987 en
dc.identifier.uri http://hdl.handle.net/20.500.11892/141795
dc.description.abstract Some of the existing iteration methods for solving nonlinear equations are analized, especially with respect to the applicability to large dimensional SCF (selfconsistent field) calculations, and an easily implementable iteration scheme guaranteeing convergence under very lenient conditions is developed and implemented into the MNDOC-program package. Calculations done using large atomic clusters obtained from modelling diamond and silicon surfaces show that this scheme is, with respect to the requirements of computer time and memory, superior to all the other iteration methods we have studied. en
dc.language English en
dc.subject Physics en
dc.title Analysis of SCF iteration methods and the development of an improved iteration scheme for large dimensional problems en
dc.type Masters degree en
dc.description.degree MSc en


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