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.
Speakers:
- Gabriel Stoltz, CERMICS Paris, France
- Sebastian Krumscheid, KIT Karlsruhe, Germany
- Thomas D. Swinburne, CNRS and CINaM, Marseille, France
Conference Fee & Registration
Participation fee is 65 Euros.
Conference Dinner
The conference dinner is included in the workshop fee and takes place on Thursday night at Dorint Herrenkrug Parkhotel Magdeburg, Herrenkrug 3, 39114 Magdeburg.
From MPI, the restaurant can be reached by taking tram 6 all the way to the terminus station Herrenkrug.
Contributed Talks & Poster Presentations
We invite submissions for oral presentations (15min + 5 min Q&A) or posters (to be presented on Thursday night). Please provide title and abstract of your talk/poster during registration.
