Dispersion Interactions via Optimal Transport (19rit280)


(Vrije Universiteit Amsterdam)

(Pontificia Universidad Católica de Chile)


The Banff International Research Station will host the "Dispersion Interactions via Optimal Transport" workshop in Banff from September 29, 2019 to October 6, 2019.

Accurately predicting electronic structure from first principles is crucial for many research areas such as chemistry, solid-state physics, biophysics and material sciences. In principle, the electronic structure is determined by the Schrödinger equation, which can only be solved in practice for few electrons. Kohn-Sham (KS) Density functional theory (DFT) has been a real breakthrough for electronic structure calculations. KS DFT uses the one-electron density and a non-interacting wave function as basic variables, much simpler quantities than many-electron wave-functions, allowing to treat realistic molecular systems.

However, present-day KS DFT is not yet able to accurately capture the physics of systems in which electronic correlation plays a prominent role (e.g. transition metals, which are the workhorse of catalysis). In recent years, the theoretical chemists have developed a formalism to deal with Density Functional Theory for strongly correlated electronic systems (SCE), based on the exact DFT limit of infinite coupling strength. The mathematical theory of optimal transport for finitely many marginals provides a rigorous framework for studying such kind of problem from a rigorous analytical viewpoint.

The goal of this team meeting is to develop a new mathematical formalism allowing to study intermolecular forces in atoms and molecules in the framework of Density Functional Theory. Our methodology combine ideas from different areas of mathematics (e.g. analysis, geometry, combinatorics) and are widely inspired on works done in theoretical chemistry.

The Banff International Research Station for Mathematical Innovation and Discovery (BIRS) is a collaborative Canada-US-Mexico venture that provides an environment for creative interaction as well as the exchange of ideas, knowledge, and methods within the Mathematical Sciences, with related disciplines and with industry. The research station is located at The Banff Centre in Alberta and is supported by Canada's Natural Science and Engineering Research Council (NSERC), the U.S. National Science Foundation (NSF), Alberta's Advanced Education and Technology, and Mexico's Consejo Nacional de Ciencia y Tecnología (CONACYT).