An approximate eigensolver for self-consistent field calculations (Q398605)
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scientific article; zbMATH DE number 6330844
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| English | An approximate eigensolver for self-consistent field calculations |
scientific article; zbMATH DE number 6330844 |
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An approximate eigensolver for self-consistent field calculations (English)
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15 August 2014
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This paper presents a numerical method for approximate solving the generalized eigenvalue problem, originated in electronics structure computations. The computational cost and scalability of parallelization of this method is compared to the standard solvers used in the field, and illustrated on several numerical examples. A detailed error analysis is included.
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electronic structure computations
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density functional theory
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generalized eigenvalue problem
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iterative diagonalization
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parallelization
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numerical example
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error analysis
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0.793770432472229
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0.7866730093955994
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0.7540237307548523
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0.7511277198791504
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