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    COLLOQUIUM OF THE LABORATORY FOR COMPUTER DESIGN OF MATERIALS
        Institute for Computational Sciences and Informatics
	                      (CSI 898-Sec 001) 

   Application of Density Functional Theory Using Localized Densities

                             L. L. Boyer
  Center for Computational Materials Science, Naval Research Laboratory,
                      Washington D.C. 20375

   We have developed an approximate method for application of density
functional theory called self-consistent atomic deformation (SCAD). [1]
The charge density is expressed as a sum over localized atomic-like
densities, determined self-consistently.  Approximate kinetic energy
functionals are used to account for kinetic energy due to overlapping
densities.  The atomic-like densities are derived from potentials defined
variationally from the total energy expression.  Thus, the energy is
automatically minimized by the self-consistent procedure. The densities
of the ``atoms" are allowed to relax both radially and nonspherically
during self consistency.  Since the total density is given by a sum
of localized densities, calculations of polarization and related quantities
are relatively easy to obtain, compared to band structure methods.  While
the SCAD method is ideally suited for ionically bonded insulators, it works
reasonably well for systems that have substantial covalent bonding in the
band picture.  Results for various oxides, halides and some III-V compounds
will be summarized.
[1] L. L. Boyer, H. T. Stokes and M. J. Mehl, Ferroelectrics 194, 173(1997).

	                  Monday , October 4 1999
                                  4:30 pm
                         Room 206, Science & Tech. I

Refreshments will be served.
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Find the schedule at http://www.csi.gmu.edu/lcdm/seminar/schedule.html