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           COLLOQUIUM OF THE COMPUTATIONAL MATERIALS SCIENCE CENTER
                              College of Science
                       (CDS Department CSI 898-Sec 001)
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               The Extended Huckel Tight-Binding method from 
                 the perspective of Density Functional Theory

                                Luis Rincon
        Center of Theoretical and Computational Nanoscience, 
 National Institute of Standard and Technology,  Gaithersburg, MD and 
Department of Chemistry, Universidad de Los Andes, Merida, Venezuela


Application of the Extended Huckel tight-binding method has influenced 
the traditional way of reasoning in chemistry. This method can be applied 
to study molecules, clusters, solids and the interaction of molecules 
on surfaces. However, the relationship of the method to more fundamental 
quantum theories such as Density Functional Theory (DFT) is not fully 
established, although several approaches based on fitting and interpolation 
schemes are currently used as qualitative calculation tools. In this 
talk, it will be shown how the Extended Huckel tight-binding model can 
be formulated on the basis of DFT and which methodology is used for the 
systematic calculation of the  matrix elements. Preliminary results 
in the study of hydrocarbons have given encouraging results.                         

                        Monday , November 26, 2007
                                  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 www.cmasc.gmu.edu/seminar/schedule.html
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