Dear all,
I'd like to remind you about the "UQ in Molecular Simulation Workshop" in August 29-30 at MPI Magdeburg,
Speakers: Gabriel Stoltz, Sebastian Krumscheid, and Thomas D. Swinburne.
Registration is open: https://indico3.mpi-magdeburg.mpg.de/event/40/
Aims and Scope: Computer simulations have become one of the most powerful tools to make predictions about the behaviour of complex molecular systems, with scales ranging from the microscopic world of atoms and small molecules, all the way up to the macroscopic world of our lived experience. Prominent models used at different scales include methods for electronic structure such as density functional theory (DFT), classical molecular dynamics (MD), coarse-grained MD, reaction-diffusion models, continuum fluid mechanics, and many others.
A commonality of all these models is the presence of significant uncertainties. Among other factors, these could be due to the use of stochastic algorithms in the process of simulation, or inherent uncertainties with respect to model inputs and parameters. In any case, correctly assessing these uncertainties is often challenging due to the presence of high-dimensional, multi-modal distributions associated with parameters of the model. On the other hand, successful uncertainty quantification promises to boost the credibility of computational models enormously.
The mathematical theory of uncertainty quantification (UQ) holds a wide variety of theoretical and practical tools to approach this challenge. However, UQ has not been incorporated extensively into computational models at the molecular scale. In this workshop, we aim to bring together researchers from both fields to bridge this gap. Three expert speakers will guide us as we explore the interface between two exciting research fields.
Presentations or posters by grad students or young researchers are particularly encouraged. We are open to a wide array of topics.
Please share this announcement with your colleagues and collaborators.
Hope to see many of you in Magdeburg in August!
Feliks and Michael