--------------------------------------------------------------------
   COLLOQUIUM OF THE LABORATORY FOR COMPUTER DESIGN OF MATERIALS        
                   School of Computational Sciences	
                           (CSI 898-Sec 001) 
--------------------------------------------------------------------

   Real-time chemical reactions via ab-initio molecular dynamics

                          Nicola Marzari
           Department of Chemistry, Princeton University

    Electronic-structure calculations have radically changed the 
way we approach many problems in physics, chemistry, and materials 
science, providing novel and very powerful tools to probe the 
microscopic structure of materials.  They rely on solving directly 
the quantum-mechanical equations for the constituent atoms, resorting
thus to computational rather than real-life experiments.

    I shall discuss some of the recent progress in the area, and
present in detail a few paradigmatic cases: the cannon ball
dissociation of halogens on metals, the selective chemisorption
dynamics of methane on platinum, and the high-spin/low-spin
conversion in transition-metal compounds.

                         Monday , March 26, 2001
                                  4:30 pm
                        Room 206, Science & Tech. I

Refreshments will be served at 4:15 PM.
----------------------------------------------------------------------
Find the schedule at http://csi.gmu.edu/lcdm/seminar/schedule.html