Quantum Electronic Structure and Theoretical Spectroscopy

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 developments in correlated wavefunction methods such as coupled-cluster (CC) and RASPT2, extending their applicability to excited states, double-core ionization, and continuum electron processes. We have also advanced damped response theory and formulated gauge-invariant approaches for nonlinear and frequency-dependent properties. A further area of strength is the development of theoretical frameworks for magneto-optical and chiral spectroscopies, including magnetic circular dichroism, vibrational circular dichroism, magneto-chiral birefringence, and circularly polarized luminescence. By embedding these methods in widely used software platforms, the group provides theoretical beamlines that operate in parallel with experimental facilities, enabling 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.

Sonia Coriani graduated in Chemistry at the University of Modena (Italy) in 1993, under the supervison of  Prof. Paolo Lazzeretti. In 1995-1996 she worked as research trainee in the group of  Dr. Antonio Rizzo at the Istituto di Chimica Quantistica ed Energetica Molecolare of the Italian National Research Council in Pisa (Italy). In 1997 she started her PhD studies at Aarhus University (Denmark), under the supervision of Prof. Poul Jørgensen. She obtained her PhD degree in 2000.

At the end of 1999 she was appointed a permanent position as research scientist at the University of Trieste (Italy), where she became associate professor in 2014.

In the years 2007-2011 she also held a 20% adjunct associate professor position at the Centre for Theoretical and Computational Chemistry in Oslo (Norway). In 2010-2012 she was Marie Curie IEF fellow at the Department of Chemistry, Aarhus University. From February 2015 until March 2016, she was AIAS-COFUND senior fellow at the Aarhus Institute of Advanced Studies.

In February 2017, she joined DTU Chemistry as Professor in Physical Chemistry, where she is building up a new research group within the area of theoretical chemistry and computational spectroscopy.   

The general objective of her research is the development and application of quantum-chemical methodologies for a reliable description of static and dynamic molecular properties, in particular of systems representing challenging case studies in view of their dimensionality, the complexity of their environment, the level of accuracy aimed at, as well as the novelty and/or esoteric content of the properties considered.

The methods developed are applied on a broad range of contexts related to modern experiments. Examples of phenomena she has been studying include non-linear optical experiments, electronic excitations through one- and two-photon mechanisms, magnetic circular dichroism, birefringence effects chiral spectroscopies and, more recently, core-related spectroscopies and photoionization phenomena.

Applications also relate to fast laser experiments, more traditional spectroscopic experiments (IR, UV, NMR), and general physical chemistry in both gas phase and solution. The targeted species are typically small to medium size systems, including prebiotic molecules and other species of interest in e.g. astrochemistry, but stretch also to large (bio)molecules of relevance in life sciences, supramolecular aggregates and nanomaterials.

Her research is thus at the borderline between chemistry and physics, and often involves interdisciplinary collaborations with experimentalists.