(Quantum) Electronic-Structure Theory and Computational Spectroscopy

Research in the Sonia Coriani Group is focused on the development and application of advanced electronic-structure methods for predicting molecular response properties and spectra with high accuracy. The group works at the interface of chemistry, physics, and computational science, aiming at providing reliable and computationally efficient methodologies for the interpretation for state-of-the-art spectroscopic experiments. A growing line of research explores the use of quantum computing approaches for simulating molecular processes relevant to life sciences and sustainable technologies.

Research

The Coriani Group develops and applies state-of-the-art electronic-structure methods to investigate photophysical and photochemical processes in molecules, often in collaboration with experimental groups at synchrotron and free-electron laser facilities. A central focus is the simulation of advanced spectroscopies    across a broad energy range, including X-ray absorption (XAS), emission (XES), photoelectron spectroscopy (XPS), resonant inelastic X-ray scattering (RIXS), and Auger-Meitner decay processes, as well as their time-resolved and pump–probe variants. These techniques provide insight into ultrafast electron dynamics, non-radiative relaxation pathways, and fundamental processes such as internal conversion, intersystem crossing, and singlet fission. 

We have pioneered the development of coupled cluster (CC) methods for X-ray spectroscopy and made seminal contributions to the development of CC and RASPT2-based methodologies for photoionization and autoionization processes, and including an explicit description of the electronic continuum. 

We have also advanced damped response theory for both UV-vis and X-ray related spectroscopic effects and formulated (gauge-invariant) response-theory based CC and TD-DFT approaches for various nonlinear and frequency-dependent properties, including magneto-optical and chiral spectroscopies, e.g., magnetic circular dichroism, vibrational circular dichroism, magneto-chiral birefringence, and circularly polarized luminescence. 

By implementing these methods in widely used software platforms, the group provides “theoretical beamlines” that operate in parallel with the experimental ones, enabling the simulation and direct interpretation of sophisticated spectroscopic data.  

More recently, we have initiated a strong research line in quantum computing for quantum chemistry. We develop hybrid classical/quantum algorithms, quantum linear-response methods, and equation-of-motion approaches tailored to noisy intermediate-scale quantum devices, while also preparing for the future of fault-tolerant architectures. These efforts target simulations of light-induced processes and electronic excitations in molecular systems that are currently beyond the reach of classical computation, with applications to life sciences, catalysis, and green technologies.

By combining methodological innovation, software development, and strong international collaborations, the Coriani group bridges the gap between fundamental electronic-structure theory and experimental frontiers. Our work provides both new insights into the dynamics of molecular systems and the computational tools needed to maximize the impact of large-scale research infrastructures worldwide.

Contact

Sonia Coriani

Sonia Coriani Professor Department of Chemistry Mobile: +45 21378138

Vacancies

All positions will be announced at the central DTU webpage here.

Group members