Seminars Archive

Understanding glass structure from computational spectroscopy

Abstract
In the last two decades, the development of accurate and reliable electronic structure methods together with the availability of computational resources of ever increasing power have permitted significant advances in the modeling of materials. Indeed, it is now possible not only to obtain trusty models of complex materials but also to perform virtual experiments which simulate the outcome of the same spectroscopies performed in the laboratory. The knowledge thus obtained at the atomistic level allows to gain from the experimental spectra qualitative and quantitative information which would otherwise remain hidden. I will illustrate this concept with examples from the characterization of disordered materials and show how the simulation of spectroscopies such as inelastic neutron scattering, NMR chemical shifts, infrared, Raman and hyper-Raman responses permits to obtain a quantitative insight into the structure of glassy materials. Finally, I will discuss new theoretical advances and perspectives for the simulation of optical spectra.