Apr 15 – 19, 2024
Paul Scherrer Institut
Europe/Zurich timezone

Modeling vibrational and electronic spectroscopies with atomic-scale machine learning

Apr 16, 2024, 2:15 PM
1h 30m
Auditorium (Paul Scherrer Institut)


Paul Scherrer Institut

Forschungsstrasse 111 5232 Villigen PSI Switzerland


Michele Ceriotti (EPFL Lausanne)


Machine-learning models have greatly extended the scope of application of atomistic simulations, that can evaluate, with predictive accuracy, the stability and properties of materials and molecules. In this lecture, I will briefly overview traditional modeling techniques that can be used to estimate vibrational (IR, Raman, ...) and electronic spectroscopies (optical excitations in particular). I will then discuss how these methods can be combined with data-driven approaches, based on machine-learned approximations of the interatomic potentials and of atomic-scale dielectric and electronic response properties.

Presentation materials