Using ab initio Molecular Electronic Structure Theory to Model Amorphous Materials

A glass is a prototype inorganic amorphous material.
The experimental study of glasses has always been one of the strong fields in our Institute. The Dynamical studies of glasses approaches have not been used to date, but very rarely, for the study of glassy systems. Very big computations are required, and the variable condition of the glassy state discouraged up to now such approaches.

The glassy material is represented by an energy surface in many dimensions, for which we try to take "snapshots" of local areas of stability by using large models and optimizing them (i.e. minimizing their energy) at the ab initio Hartree-Fock and also at the Density Functional Theory levels.

Our models comprise in some cases of as many as 200 atoms; the stable local structures obtained by accurate methods reveal a wealth of information about the structure and spectroscopy of the material.