ISSN:
1432-2234
Schlagwort(e):
Key words: Grid-free
;
Density functional theory
;
Implementation
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
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.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/s002140050344
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