I³MS - Stamm Seminar
Prof. Dr. Benjamin Stamm - Mathematics Meets Theoretical Chemistry: Recent Advances in Polarizable Multi-scale Models
MATHCCES, Department of Mathematics, RWTH Aachen University
Computational chemistry has attracted much attention in recent years, in particular since of the Nobel prize 2013 was devoted to multi-scale models such as the QM/MM method. The large majority of chemically interesting phenomena take place in condensed phase, where the environment (e.g., solvent) can play a crucial role in determining the structure, the properties and the dynamics of the system to be studied. In a practical context, accounting for all solvent molecules in a either Molecular Dynamics (MD) or even Quantum Mechanical (QM) computation is infeasible due to the complexity of the underlying equations. A particular choice of a multi-scale model is to model the solvent environment to be a polarisable continuum medium (PCM) and the resulting electrostatic energy contribution to the solvation energy can be computed by solving a Poisson-type interface problem on the boundary between solvent and solute. The mathematical problem is therefore set (and well-posed) and we illustrate how to approximate its solution using a domain decomposition method adapted to integral equations. In this manner, the problem can be solved iteratively and decomposed into local problems which can be discretised very efficiently with spherical harmonics. We finish with showing the coupling with polarisable force-field models or even within a 3-layer QM/MM/Continuum approach.
name: Vanessa Schiffers