Foundations and simulation of molecular and many-body quantum systems.

The Multiscale Quantum Algorithms group develops mathematically sound algorithms for the simulation and analysis of quantum molecular systems. Our research spans foundational aspects of electronic-structure theory, including density-functional theory and many-body Green’s-function methods such as GW–BSE, as well as their application to complex and disordered molecular materials.

A central theme of our work is the development of multiscale and data-driven algorithmic frameworks that bridge quantum accuracy and computational efficiency. We further explore algorithmic paradigms for emerging quantum-computing platforms, with the aim of establishing rigorous and scalable approaches to quantum simulation.

We are part of the Centre for Analysis, Scientific Computing, and Applications (CASA) of the Department of Mathematics and Computer Science, as well as of the Institute for Complex Molecular Systems (ICMS).

On these pages, you can find information about our research activities, publications, and group members. We are an interdisciplinary group, with diverse backgrounds comprising mathematics, solid-state physics, chemistry, biology, or nanotechnology engineering.