eSSENCE@LU 11:2 - Data-inspired engineering of backstage atoms in quantum chemistry

Ab initio quantum chemistry has become the primary tool for modelling the electronic structure and properties of small molecules. However, larger systems, such as solids and biologically important molecules, are still primarily investigated using approximate methods that are unable to accurately describe excited states and chemical reactions.
The proposed approach will extend precise theoretical methods from small molecules to larger molecules and crystals, which are crucial in catalysis, light harvesting, and molecular and energy storage. The primary focus of this project is on developing and fine-tuning a toolbox for the approximate treatment of large systems, through a data-driven design of pseudo-atoms for the periphery of the most important part of a molecule or crystal.