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           COLLOQUIUM OF THE COMPUTATIONAL MATERIALS SCIENCE CENTER
                             College of Science
                      (CDS Department CSI 898-Sec 001)
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    Simulation of Materials Properties Using the Tight-Binding Method

                          Michael J. Mehl
             Head, Center for Computational Materials Science
                     Naval Research Laboratory
                           Washington DC

First-principles calculations which use Density Functional Theory
(DFT) to describe the quantum mechanical interactions between atoms
are highly successful in predicting properties of all forms of
solids, including materials of interest to the Navy.  Unfortunately,
DFT is computationally intensive and so limited to systems
containing a few hundred atoms.  Empirical tight-binding methods, on
the other hand, have a relatively small computational overhead and
so can be used to describe much larger systems.  The accuracy of
such methods can suffer if the parameters describing the
tight-binding Hamiltonian are not chosen correctly.  One way around
this problem is to use first-principles calculations to fit a
parametrized form for the tight-binding parameters.  NRL has
developed one of these methods.

This talk will begin with a brief description of Density Functional
Theory calculations and the success of the method in determining
materials properties.  The empirical tight-binding scheme developed
by Slater and Koster is then discussed, followed by a description of
the NRL Tight-Binding (NRL-TB) method.  Some successes (and failures)
of NRL-TB will be discussed.
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                          October 23, 4:30 pm
                   Room 301, Research I, Fairfax Campus

Refreshments will be served at 4:15 PM.
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Find the schedule at http://www.cmasc.gmu.edu/seminar/schedule.html
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