W0034

Electronic Structure Based Molecular Dynamics Modeling of Disordered Materials. David Drabold, Physics and Astronomy, Ohio University, Athens, OH 45701 USA

In this tutorial, I discuss first-principles (density functional) and empirical (tight-binding) approaches to modeling amorphous systems. Beside a review of the techniques, I will describe application of the methods to models of amorphous silicon and glassy chalcogenides. Both the strengths and limitations of this type of simulation will be discussed.