Michigan Technological University
Department of Physics
is pleased to announce a colloquium
with
Miguel A. Blanco
Universidad de Oviedo, Spain
GLOBAL SIMULATION OF IONIC MATERIALS: THE AB INITIO PERTURBED ION METHOD
The ab initio Perturbed Ion method is a quantum chemical approach to the solution of the Schroedinger equation in ionic materials. It is based on the Theory of Electronic Separability for weakly overlapping electron groups, in this case monoatomic ions. The method is presented here as a tool to simulate real systems in different situations. In addition, most of the simulation techniques can be used with any quantum mechanical method, as long as it provides the two main properties which are the key for all the rest: the potential energy surface and the electronic density. The first one can be used to obtain cohesive, elastic, thermodynamic, and kinetic properties. The electron density, on the other hand, is an observable in itself, and constitutes the basis of a novel and well founded picture of the chemical bond.
Thursday, October 14, 1999
4:00 p.m., Fisher Hall 139
Refreshments will be served