Regensburg 2002 – wissenschaftliches Programm

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CPP: Chemische Physik und Polymerphysik

CPP 2: Neue Methoden I

CPP 2.3: Vortrag

Montag, 11. März 2002, 11:40–12:00, H39

Ab-initio correlation treatment for metals — •Beate Paulus — Max-Planck-Institut für Physik komplexer Systeme, Nöthnitze r Str. 38, D-01187 Dresden

Wave-function based calculations for electronic correlations are widely used for finite systems in quantum chemistry. To extend these methods to infinite systems the method of increments was developed. Correlation energy increments are calculated in properly embedded finite fragments of the solid and transferred to the infinite system. This works well for semiconductors and ionic insulators, but the question arises, how the methods must be modified for the application to metals. Here first results for finite Lithium clusters are presented.