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