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                SEMINAR OF THE DYNAMICAL SYSTEMS GROUP
        Institute for Computational Sciences and Informatics
                              CSI 898-Sec 001  
              (http://www.csi.gmu.edu/lcdm/seminar/schedule.html)		
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   Density-Functional Theory and Local-Orbital Methods for 
		     Dynamics of Clusters

                        Mark R. Pederson
                  Complex Systems Theory Branch 
                    Naval Research Laboratory
                    Washington D.C. 20375-5345

As an illustration of how the density-functional theory may be used 
to help with the design and characterization of cluster-based materials,
I will review several recent applications of a local-orbital based 
solution of the Kohn-Sham equations. Specific examples will include  
calculations on stability and reactivity of hydrocarbon and fullerene 
molecules.  In addition, the theoretical, algorithmic and numerical 
aspects associated with the calculation of a cluster's electronic 
structure, interatomic forces, stability, vibrational signature and 
response to external fields will be discussed in detail.

                          Monday , October 23 1995
                                  5:30 pm
                          Room 206, Science & Tech. I
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