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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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    TIGHT-BINDING INTERPOLATION OF FIRST-PRINCIPLES TOTAL ENERGIES

                             Michael J. Mehl
               Naval Research Laboratory, Washington, DC

We have developed a method [1] for building parameterized tight-binding
Hamiltonians which are fit to the total energy and electronic band
structure of first-principles calculations in a limited number of phases.
The method has been used to determine tight-binding parameters for all of
the transition metals and a selection of s-p materials, including Carbon.
The tight-binding parameters are highly transferable, and we have shown
that they give reliable orderings of structural phases, elastic constants,
surface energies, vacancy formation energies, and phonon frequencies.  In
this talk I will discuss the method, especially as applied to Carbon and
Aluminum, and then discuss work we have done to extend the method to
binary alloys, especially the transition metal aluminides.

The tight-binding program is part of the DoD's Common High
Performance Computing Software Support Initiative (CHSSI).  The talk
will include a brief discussion of the tight-binding software
available through CHSSI.

[1] Phys. Rev. B54, 4519 (1996); also see http://cst-www.nrl.navy.mil/bind

	               Monday , November 24 1997
                                 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)