His main contributions to research are concerned with the development of state-of-the-art time-dependent molecular response theory methods, and he coordinates the VeloxChem and Gator high-performance computing (HPC) software initiatives in quantum chemistry.
Other research networks:
- 2018–2021, principal investigator of node in the EU-ITN project Computational Spectroscopy in Natural Sciences and Engineering (COSINE)
- 2014–2019, coordinator of the KAW network project Strong Field Physics and New States of Matter (CoTXS)
A main theme in his development work has been the formulation of resonance convergent response theory based on the Liouville equation and the Ehrenfest theorem. The resulting equation of motion has been implemented for standard electronic structure theory models, including models for the treatment of environments, and it has been applied to a large number of linear and nonlinear optical and X-ray spectroscopies. For more details, see the PCCP review.
Together with T. Saue and K. Ruud, he has developed a graduate course on Molecular Response Properties that is provided in the form of a week-long international PhD school, most recently in Stockholm (see MRPSS 2021) and scheduled for June 12–16, 2023 again in Stockholm. The course is based on their book titled "Principles and Practices of Molecular Properties: Theory, Modeling and Simulations" (Wiley, 2018).