Einladung zu einem Vortrag von:
V.Ass. DI Jakob Auer
Johannes Kepler Universität Linz
Institut für Theoretische Physik - Vielteilchentheorie
Montag, 26. Mai 2003,
13:30 Uhr, T 857
New, highly efficient numerical techniques for solving
the Kohn-Sham equations and application to structural properties
of metal clusters
I will present new, highly efficient numerical methods, to
compute the properties of large metal clusters. Such clusters are
well described with density functional theory. Central to this
theory are the Kohn-Sham equations. Mathematically these equations
represent a nonlinear eigenvalue problem. The numerical algorithms
for solving this nonlinear eigenvalue problem are based on
Newton's method and on fourth order operator splitting techniques.
It will also be explained how to calculate, via simulated
annealing algorithms, the ground-state electronic-structure of
metal clusters.
This page is part of a site using frames. Start your visit from the [main page: http://www.numa.uni-linz.ac.at]