Inverse problems in coarse-grained particle simulations (B01)

• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: since 2014
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 233630050

In coarse-graining, each interscale transfer comes with inverse problems to be resolved, most of which are ill-posed or ill-conditioned. In this project, we apply mathematical techniques to attack such problems. In the past, we have developed the mathematical foundation for a rigorous analysis of popular iterative algorithms to construct effective pair potentials, and devised new algorithms with improved properties. In the future we want to extend these algorithms to a larger variety of systems including, e.g., thermoresponsive polymers. We further plan to reformulate the mathematical foundation in terms of a variational problem based on a relative entropy point of view.

• DFG Programme: CRC/Transregios
• Subproject of: TRR 146: Multiscale Simulation Methods in Soft Matter Systems
• Applicant Institution: Johannes Gutenberg-Universität Mainz
• Co-Applicant Institution: Technische Universität Darmstadt
• Project Heads: Professor Dr. Martin Hanke-Bourgeois; Professor Dr. Nico van der Vegt