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Research areas

An overarching objective of our research is the development and application of electronic-structure methods of increasing and controlled accuracy for molecular response properties and computational spectroscopy, and their implementation in efficient scientific software.

We work both on highly correlated Ansätze, designed to provide highly accurate results for small to medium-sized molecules, and computationally less expensive frameworks to treat systems of increasing size. Applications cover a broad range of contexts, often related to state-of-the-art spectroscopic experiments, especially using X-ray sources.

Our accomplishments span the range from fundamental developments in the electron correlation problem and the description of the molecular response to light, to modeling of photoexcitation/photoionization processes across different frequency regimes and providing theoretical interpretation to cutting-edge experimental studies of complex systems.

Over the last decade we have been heavily involved in the study of photophysical and photochemical molecular processes in real time, focusing on the electronic structure, spectroscopic signatures and photoinduced dynamics of (bio)chemical systems in both gas and condensed phase. In these investigations, the system is often prepared in a valence excited state by UV-vis radiation and then probed by further exciting/ionizing it via x-ray radiation (from synchrotron, free-electron laser, or table-top sources), for which we develop specific theoretical models and simulation tools. We have positioned ourselves as key theory collaborators in several experimental campaigns.

Since 2023 we also work on the development and application of quantum chemistry algorithm for hybrid classical/noisy-intermediate-scale (NISQ) and early fault-tolerant quantum computers, aiming at the prediction of molecular properties and light-induced processes characterizing complex systems of relevance for the life science and green technologies.