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       SEMINAR OF THE LABORATORY FOR COMPUTER DESIGN OF MATERIALS
        Institute for Computational Sciences and Informatics
  CSI 898-Sec 001  (http://www.csi.gmu.edu/lcdm/seminar/schedule.html)
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    Ab-initio molecular dynamics: exotic events in simple metals

		         Nicola Marzari                      

                   George Mason University and 
       Complex Systems Theory Branch, Naval Research Laboratory           

First-principles calculations are an established and successful tool
that can be used to determine and understand the physical properties 
of real materials. They rely on solving directly the quantum-mechanical 
equations for the constituent atoms, resorting thus to computational 
prowess rather than on real-life experiments.

We have recently developed a successful algorithm that extends the 
domain of these first-principles calculations, originally intended for
insulators and semiconductors, to the case of metals.

This has allowed to perform the first ever ab-initio molecular
dynamics simulations of metallic surfaces, providing a novel
understanding of the microscopic behavior of the outer surface 
layers.

Two paradigmatice cases will be presented: the anomalous thermal 
contraction of the clean Al(110) surface, and the exchange diffusion 
for adatoms on the Al(100) surface.

	               Monday , November 2 1998
                               4:30 pm
                       Room 206, Science & Tech. I
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