New, highly efficient numerical techniques for solving the Kohn-Sham equations and application to structural properties of metal clusters

Jakob Auer

May 26, 2003, 11:30 a.m. T 857

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.