Date: Mon. July 7, 2025
Event: FAU MoD Lecture
Organized by: FAU MoD, the Research Center for Mathematics of Data at Friedrich-Alexander-Universität Erlangen-Nürnberg (Germany)
FAU MoD Lecture: Exemplary applications of machine learning and optimization in quantum chemistry
Speaker: Prof. Dr. Andreas Görling
Affiliation: FAU, Friedrich-Alexander-Universität Erlangen-Nürnberg
Abstract. Two exemplary applications of machine learning and optimization in quantum chemistry are presented:
(i) The use of machine-learned force fields in molecular dynamics simulation. The force-fields are learned “on the fly” during dynamics simulations using energies and forces that are calculated on a quantum mechanical basis with the help of density-functional theory. During the course of such simulations more and more computational costly quantum mechanical evaluations of energies and forces are replaced by those from the force field learned during the simulation until the learned force field completely describes the system. Applications of such machine-learned force fields for the description of diffusion and catalytic properties of liquid metals alloys and the formation of intermetallic phases are shown.
(ii) The calculation of properties of atoms, molecules, and surfaces in chemistry, physics, or materials sciences requires a quantum mechanical treatment of electrons. A full solution of the Schrödinger equation that describes all electronic properties is not possible in general. Density-functional theory enables an approximate description of electronic structures but requires an optimization of functionals for some contributions to the energy like the correlation energy of the electrons. One class of such approximate functionals, named sigma-functionals, is considered.
OUR SPEAKER
Andreas Görling is Professor (W3) of Theoretical Chemistry and Chairman of the Computational Chemistry Center at FAU Erlangen-Nürnberg, a position he has held since 2004. He earned his Diploma (1986) and PhD (1990) in Chemistry from the Technical University of Munich (TUM), followed by postdoctoral research at Tulane University, USA. Supported by fellowships from the German Science Foundation, he completed his Habilitation and served as Privatdozent at TUM. Before joining FAU, he held a professorship at the University of Bonn.
His research focuses on quantum theory and computational chemistry.
AUDIENCE
This is a hybrid event (On-site/online) open to: Public, Students, Postdocs, Professors, Faculty, Alumni and the scientific community all around the world.
WHEN
Mon. July 7, 2025 at 16:00H (Berlin time)
WHERE
On-site / Online
[On-site] Friedrich-Alexander-Universität Erlangen-Nürnberg.Room H12 Emmy-Noether-Hörsaal. Felix-Klein Building. Department Mathematik.
Cauerstraße 11, 91058 Erlangen, Bavaria – Germany [Online] https://www.fau.tv/fau-mod-livestream-2025
Link to share this event: https://go.fau.de/1bidf
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