Understanding and predicting material properties: insight from quantum simulations – Giulia Galli
Date: Thu. April 29th, 2010, 11:00 am-12:00 pmLocation: Rockefeller 301
We discuss the progress and successes obtained in recent years in predicting fundamental properties of systems in condensed phases and at the nanoscale, using ab-initio, quantum simulations. Our examples will focus on nanostructured materials for opto-electronic, photovoltaic and thermoelectric applications, and on solvation processes in simple aqueous solutions. We will also discuss open issues related to the validation of the approximate, first principles theories used in large scale simulations, and the resulting complex interplay between computation and experiment.