Dresden 2003 – wissenschaftliches Programm
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SYCN: Computational nanoscience - from materials to biology
SYCN 102: Computational Nanoscience: From Materials to Biology (Poster, gemeinsam mit SYSE)
SYCN 102.18: Poster
Dienstag, 25. März 2003, 19:00–21:00, ZEU/160
Finding global energy minima of silicon nanoclusters — •Indira Chaudhuri1, Stefan Sertl2, Zoltan Hajnal1, Michael Dellnitz2, and Thomas Frauenheim1 — 1Theoretische Physik, University of Paderborn, D-33095 Paderborn, Germany — 2Department of Mathematics, University of Paderborn, D-33095 Paderborn, Germany
We present a new method for the computation of the lowest energy configurations of atomic clusters. It is based on recently developed set oriented numerical algorithms for global optimization of nonlinear functions. Its underlying idea is to combine multilevel subdivision techniques for the computation of fixed points of dynamical systems with well known branch and bound methods. We describe how this method can be used to find global minima of silicon nanoclusters in the SCC-DFTB energy surface.
Due to the insufficent experimental evidence of structures of silicon clusters, local minima which are near to the global minimum are also important. Using the above method we were able to calculate such local minima along with the global minimum, too.