Center for Molecular Spectroscopy and Dynamics

Seminar

■   SPEAKER

Prof. Francesco Paesani (University of California, San Diego)

■  TITLE

Data-Driven Many-Body Potentials for Realistic Molecular Simulations of Aqueous Systems and Beyond

■  ABSTRACT

Two of the most challenging problems at the intersection of electronic structure theory and molecular dynamics simulations are the accurate representation of intermolecular interactions and the development of efficient algorithms applicable to large systems. To some extent, these two problems are antithetical, since accurate calculations of molecular interactions typically require correlated electronic structure methods that are computationally too expensive for applications to large systems. In my talk, I will describe our data-driven many-body energy (MB-nrg) formalism, which overcomes these limitations and enables realistic computer simulations from the gas to the condensed phase. MB-nrg is a unified theoretical/computational framework that integrates data-driven machine-learned representations of individual many-body interactions with physics-based (mean-field-like) many-body models. I will illustrate the accuracy, transferability, and predictive power of our MB-nrg potentials for various molecular systems, from gas-phase clusters to bulk solutions, interfaces, and porous materials.

■  DATE AND VENUE

June 22, 2023 (Thursday, 4:00 p.m. - 5:00 p.m.) Seminar Room 116

■  LANGUAGE

English

■  INVITED BY

Professor Stefan Ringe