An optimal transport viewpoint on Density Functional Theory for Strongly Correlated systems

General public Colloquium / Congress / Forum

Density Functional Theory (DFT) is the standard approach to
quantum chemistry in simulations with more than a dozen electrons or
so. The classical way of breaking the curse of dimensionality in DFT
is through the Kohn-Sham (KS) formalism, which has been extremely
successful in predicting properties in materials science, chemistry
and biochemistry.

Despite its enormous success, KS 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 tell part of that story by introducing
mathematical and computational aspects of DFT from a multi-marginal
optimal transport perspective. Particular emphasis will be given on
rigorous mathematical results and challenges in the field.

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

When? 18.04.2023 17:15
Where? PER 08 auditoire 2.52
Chemin du Musée 3
1700 Fribourg
speaker Prof. Augusto Gerolin (Canada Research Chair & University of Ottawa)
Contact Département de mathématiques