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    COLLOQUIUM OF THE LABORATORY FOR COMPUTER DESIGN OF MATERIALS
        Institute for Computational Sciences and Informatics
                              CSI 898-Sec 001  
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	Theoretical Study of Binding Properties of Nickel Clusters

                             Carlos Gonzalez
 Physical and Chemical Properties Division, NIST, Gaithersburg, MD 20899


	In this talk, the development and implementation of a parallel simulated
annealing algorithm able to run efficiently on massivelly parallel
platforms is discussed.  This algorithm has been used in conjunction with
an empirical potential in order to compute the optimized geometries of the
nickel cluster series, Nin, n= 2-1024.  In addition, binding energies for
Nin, n=2-32 were computed at the semiempirical level with a local version
of the  MINDO/SR program where the concept of Parametric Hamiltonians using
simulation techniques has been adopted.

	It is shown that the binding energies per atom obtained are in excellent
agreement with the experimental results, providing a significant
improvement over the results previously obtained with the ab initio DFT
methodology.  The calculations presented in this work indicate the
possibility of using a simple and efficient approach in the study of
large-scale atomic clusters where the use of conventional ab initio
methodologies becomes prohibitive.

                         Monday , October 19 1998
                                  4:30 pm
                        Room 206, Science & Tech. I

Refreshments will be served.
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(http://www.csi.gmu.edu/lcdm/seminar/schedule.html)