The Luber Group

Our research

Our research deals with the development of theoretical methods at the interface of chemistry, biology, physics, and materials science. In particular, approaches derived from quantum mechanics have been in the focus of our work. We use various methods including wavefunction- and density functional theory-based approaches as well as ab initio molecular dynamics, enhanced sampling methods, Quantum Monte Carlo, and quantum mechanics/molecular mechanics. Applications encompass a broad range of systems ranging from (bio-)molecules and functional coordination compounds to condensed phase systems and solar light-driven processes.

Overview of our research interests

The group

Group picture

Open positions

Students interested in pursuing a Master's thesis are encouraged to contact Sandra Luber to discuss possible projects (e.g. studies of catalytic systems, small programming/method development projects). Applications for a doctoral or postdoctoral position are highly welcome from exceptional students. For further details, please email Sandra Luber.

We have an open PhD position. Apply here!

We have an open PostDoc position. Apply here!


  • 06 January 2022 - Ruocheng, Eva, and Edward presented their research at the CMSZH Graduate School Retreat 2022.
  • 08 December 2021 - Johann gave a talk on Going beyond the harmonic approximation using density functional theory-based molecular dynamics at the CECAM workshop on Capturing Anharmonic Vibrational Motion in First-Principles Simulations
  • 30 November 2021 - Johann successfully defended his thesis on Spectroscopy with Real-Time Time-Dependent Density Functional Theory - Linear Response and Gauge. Congrats 🎉
  • 29 October 2021 - Johann and Sandra just published Recent Progress in the Simulation of Chiral Systems with Real Time Propagation Methods in Helvetica Chimica Acta.
  • 28 October 2021 - Sandra was interviewed by Dr. Maria Grazia Giuffreda from the Swiss national supercomputing center.