Finite difference schemes and block Rayleigh quotient iteration for electronic structure calculations on composite grids (Q1282381)
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scientific article; zbMATH DE number 1271974
| Language | Label | Description | Also known as |
|---|---|---|---|
| English | Finite difference schemes and block Rayleigh quotient iteration for electronic structure calculations on composite grids |
scientific article; zbMATH DE number 1271974 |
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Finite difference schemes and block Rayleigh quotient iteration for electronic structure calculations on composite grids (English)
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30 March 1999
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The author presents a numerical method to discretize the Kohn-Sham equations by a finite difference scheme in real space when computing the electronic structure of a molecule. The singular atomic potentials are replaced by pseudopotentials and the discretization of the three-dimensional problem is done on a composite mesh refined in part of the domain.
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block Rayleigh quotient iteration
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Kohn-Sham equations
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finite difference scheme
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electronic structure
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molecule
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singular atomic potentials
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pseudopotentials
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