Remco Havenith receives an NWO M2 grant

Dr. Remco Havenith and Prof. Claudia Filippi (MESA+ Institute for Nanotechnology in Twente) have been awarded an NWO M2 grant (745k euros) for their project “Chemically insightful excited states via selected-valence-bond configuration interaction and quantum Monte Carlo”.

Quantum mechanical simulations have become increasingly important in the design of new functional materials powered by solar energy. To effectively simulate these materials, it is necessary that the computational tools are able to describe light-driven processes with accuracy and efficiency, and produce results which are interpretable in a chemical language to readily learn from these calculations. Despite great progress in quantum mechanical modeling of photo-induced phenomena, a method that is accurate and interpretable is still lacking.

This proposal aims to develop such a quantum chemical methodology able to generate compact, interpretable wave functions and yield highly accurate results. The focus will then be the study of cyanine dyes that have a potential application in upconversion materials. In general, these breakthroughs will lead to a better understanding of photoexcitation processes in relation to chemical structure.