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Ab initio simulation of free and supported clusters

: Moseler, M.

Wolf, D. ; John von Neumann-Institut für Computing -NIC-, Jülich:
NIC Symposium 2004. Proceedings : 17 - 18 February 2004, Jülich, Germany
Jülich: Forschungszentrum Jülich GmbH, 2004 (NIC Series 20)
ISBN: 3-00-012372-5
John von Neumann-Institut für Computing (Symposium) <2004, Jülich>
Conference Paper
Fraunhofer IWM ()
density functional theory; Cluster; optical response; relativistic effect; supported cluster

The electronic and geometric structure of free and supported clusters are studied within an ab inito framework by solving the Kohn-Sham equations of density functional theory (DFT) for the electrons and Newtons equation of motion for the atoms. An efficient and accurate numerical parallel implementation of the Kohn-Sham solver using a plane wave representation for the kinetic energy calculations and a real space grid for the potential energy evaluations permits structural minimisation as well as first principle molecular dynamics simulations of clusters with up to 20 atoms. An additional code for linear response calculations based on time-dependent DFT has been developed and applied to the optical response of clusters. In this paper, we report on thermal broadening mechanisms in the optical and photoelectron spectra of sodium clusters, relativistic effects in coinage metal clusters and on softlanding of Pd nanoclusters on MgO(001).