Augusto Gerolin (University of Ottawa)

Math & Stats Department Colloquium

Friday, October 20th, 2023

Time: 2:30 p.m.  Place: Jeffery Hall, Room 234

Speaker: Augusto Gerolin (University of Ottawa)

Title: An Optimal Transport viewpoint of Density Functional Theory

Abstract: Density Functional Theory (DFT) is the standard approach to quantum chemistry and material sciences in simulations with more than a dozen electrons or so. Despite its enormous success, DFT approximations fail in accurately predicting the physics of systems in which electronic correlation plays a prominent role (e.g. transition metals, which are the workhorse of catalysis) and dispersion (van der Walls) interactions (e.g. hydrogen-bonding interaction in the DNA).

In this talk, I will give a comprehensive overview on mathematical aspects of DFT from an optimal transport standpoint. Particular emphasis will be given to the derivation of the so-called Strictly Correlated Elections (SCE) functional, as well as challenges and novel insights to build DFT approximations for strongly correlated systems.

The talk have few prerequisites and no contraindications. Therefore, Master and Ph.D. students in physics, theoretical chemistry and mathematics are encouraged to attend as well.

Bio: Professor Augusto Gerolin obtained a PhD in Mathematics from the University of Pisa before becoming a a Marie-Curie Fellow at the Theoretical Chemistry section at the Vrije Universiteit Amsterdam. He is now a Canada Research Chair in Artificial Intelligence at the Interface of Chemistry and Mathematics and is an Assistant Professor jointly appointed to the uOttawa Departments of Mathematics and Statistics and of Chemistry and Biomolecular Sciences.