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Grid-free DFT implementation of local and gradient-corrected XC functionals (1998)

Berghold, Gerd ; Hutter, Jürg ; Parrinello, Michele

Springer

Theoretical chemistry accounts 99 (1998), S. 344-346

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ISSN: 1432-2234

Keywords: Key words: Grid-free ; Density functional theory ; Implementation

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract. 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.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/s002140050344

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