Preconditioned conjugate gradient method for the sparse generalized eigenvalue problem in electronic structure calculations (Q5934196)
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scientific article; zbMATH DE number 1606130
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| English | Preconditioned conjugate gradient method for the sparse generalized eigenvalue problem in electronic structure calculations |
scientific article; zbMATH DE number 1606130 |
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Preconditioned conjugate gradient method for the sparse generalized eigenvalue problem in electronic structure calculations (English)
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19 December 2001
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The paper is inspired by the needs of solid state physics (the lowest few energies and wave functions of the chlorine molecule and of a 64-atomic silicon crystal are calculated for illustration). Its physical background is the density-functional theory represented in localized (non-orthogonal) basis. The algorithm offered is an iterative one, making an ample use of the sparsity of the matrices in question (first of all, via a one-parametric family of the kinetic-energy preconditionings). Empirically, the convergence appears to be linear.
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conjugate gradient method
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generalized eigenvalue problem
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preconditioning
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the first few lowest eigensolutions
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application to electronic structure
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chlorine molecule
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silicon crystal
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density functional approach
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localised basis set
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algorithm
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convergence
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