✦ LIBER ✦

Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme

✍ Scribed by G. Seifert; D. Porezag; Th. Frauenheim

Book ID: 102653209
Publisher: John Wiley and Sons
Year: 1996
Tongue: English
Weight: 546 KB
Volume: 58
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1996)58:2<185::aid-qua7>3.0.co;2-u

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✦ Synopsis

A simplified LCAO-DFVLDA scheme for calculations of structure and electronic structure of large molecules, clusters, and solids is presented. Forces on the atoms are calculated in a semiempirical way considering the electronic states. The small computational effort of this treatment allows one to perform molecular dynamics (MD) simulations of molecules and clusters up to a few hundred atoms as well as corresponding simulations of condensed systems within the Born-Oppenheimer approximation. The accuracy of the method is illustrated by the results of calculations for a series of small molecules and clusters.

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