Grid-free DFT implementation of local and gradient-corrected XC functionals

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作者
Gerd Berghold
Jürg Hutter
Michele Parrinello
机构
[1] Max-Planck-Institut für Festkörperforschung,
[2] Heisenbergstrasse 1,undefined
[3] D-70569 Stuttgart,undefined
[4] Germany,undefined
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Key words: Grid-free; Density functional theory; Implementation;
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摘要
Following an approach to density functional theory calculations based on the matrix representation of operators, we implemented a scheme as an alternative to traditional grid-based methods. These techniques allow integrals over exchange-correlation operators to be evaluated through matrix manipulations. Both local and gradient-corrected functionals can be treated in a similar way. After deriving all the required expressions, selected examples with various functionals are given.
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页码:344 / 346
页数:2
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