Theoretical Chemical Physics

We develop advanced quantum-mechanical first-principles methods and apply them to achieve increasingly reliable description of complex molecules and materials.

Our long term vision is to bridge the accuracy of quantum mechanics with the efficiency of force fields, enabling large-scale predictive quantum molecular dynamics simulations for complex systems containing 1000s of atoms, and leading to novel conceptual insights into quantum-mechanical fluctuations in nanoscale systems. Our research pushes the boundaries of possible applications and our developed methods pave the road towards having a suite of first-principles-based modeling tools for a wide range of realistic materials, such as biomolecules, nanostructures, disordered solids, and organic/inorganic interfaces.

This challenging goal is achieved by unifying concepts and combining techniques from many-body physics, quantum chemistry, density-functional theory, statistical mechanics, and machine learning. Feel free to explore our publication list that exhibits examples of our research.

 

 

Treating van der Waals interactions as coupling between waves is a paradigm shift for chemistry and materials science © University of Luxembourg