Multiscale Molecular Modeling: Challenges for Mathematics from Fundamentals to ImplementationsMolecular Modeling is an interdisciplinary field of science that brings together chemistry, physics, materials science, and mathematics. Its primary focus is the application fundamental laws in models of chemical systems with relevance for biomedicine, renewable energy, or consumer electronics. Depending on the question at hand, processes and properties of interest span an enormously wide range of time- and length scales. As a consequence the range of required techniques spans quantum mechanics, atomistic particle-based modeling, coarse-graining, and continuum mechanics – and very often a combination of those in multiscale setups.
In recent years, simulations of this kind have matured from being largely descriptive to predictive, thereby becoming an integral part of the scientific method on equal footing with theory and experiment. None of the progress currently observed in this field would have been possible without the foundation and workings of mathematics under the hood.
In his talk, Björn will use an instructive example to give an overview about the typical workflow of multiscale molecular modeling and discuss the transcription of physical laws into mathematical language and eventually into efficient code. The aim is to show that this field still offers many challenges and is an exciting playground for applied mathematics.
About Björn BaumeierBjörn earned his Diploma (2005) and PhD (2009) in Physics from the Westfälische Wilhelms-Universität Münster (Germany), focusing on self-interaction corrections to density-functional theory in Johannes Pollmann's group at the Institute of Solid State Theory. A postdoctoral fellowship from the German Academic Exchange Service allowed him to work with Alexei Maradudin at University of California Irvine (USA) on optical interactions and scattering at nonideal surfaces. He then joined the Polymer Theory group of Kurt Kremer at the Max Planck Institute for Polymer Research in Mainz (Germany) to work on multiscale simulations in soft matter. After six years, first as a research associate and later as project leader "Computational Chemistry", He moved to take his current position as Assistant Professor at Eindhoven University of Technology in September 2015. In 2017, He was awarded a NWO Vidi Grant for working on “Long-Distance Electronic Transport and Chiral-Induced Spin-Selectivity in Supramolecular Nanostructures”.
The research activity in his group is devoted to the development and application of multiscale simulation techniques and open-source software for the study of processes in soft matter. Their models combine techniques from computational chemistry, statistical physics, and mathematics.