MEMS/MatSci Seminar: The long and winding road: predicting material and molecular properties through computation

Giulia Galli, University of Chicago & Argonne National Laboratory
Friday, 30 November 2018 - 12:30pm
Teer 203

I will discuss recent progress in predicting material and molecular properties from the basic principles of quantum mechanics, with specific examples on materials for energy conversion processes, and for quantum information science. I will also discuss some of the open challenges involved in enabling scientific discoveries by computation, including theoretical and algorithmic advances required to broaden the scope of properties accessible by ab initio simulations, as well as innovative methods to collect, verify and use data generated by simulations.