Modeling Spectroscopic Observables on Classic and Hybrid Quantum Computers

Description

Spectroscopy, the most far-reaching analysis tool in chemistry, exploits the interaction of light with matter to probe molecular and electronic structures. This interaction is also the foundation of photochemistry, optogenetics, phototherapy, photocatalysis, optical devices, solar cells, and other use cases in chemistry, life sciences, and material design. The theoretical modelling and simulation of the molecular response to light thus provides crucial fundamental understanding of the microscopic
mechanisms behind all spectroscopies and light-energy conversion processes.
I will present selected results of our work concerning: 1) in silico X-ray spectroscopy to unravel ultrafast relaxation pathways in functional molecules [1-4]; 2) the development of response algorithms for hybrid noisy intermediate-scale quantum (NISQ) computers [5-9].
References
1. Y-P. Chang, T. Balciunas, Z. Yin, et al., Nat. Phys. 21, 137–145 (2025)
2. B.N.C. Tenorio, J. Pedersen, M. Barbatti, P. Decleva, and S. Coriani, J Phys Chem A, 128, 107-117 (2024)
3. D. Faccialà, M. Bonanomi, B.N.C. Tenorio, et al., (2025), submitted, arXiv:2503.18723
4. H. Thompson, M. Bonanomi, J. Pedersen, et al. (2025), submitted.
5. T. Juncker von Buchwald, K. M. Ziems, E. R. Kjellgren, S. P. A. Sauer, J. Kongsted, and S. Coriani, J. Chem. Theory Comput. 20, 7093-7101 (2024),
6. K.M. Ziems, E.R. Kjellgren, P. Reinholdt, P.W.K. Jensen, S.P.A. Sauer, J. Kongsted, and S. Coriani, J. Chem. Theory Comput. 20, 3551-3565 (2024)
7. P. Reinholdt, E. Rosendahl Kjellgren, J.H. Fuglsbjerg, K.M. Ziems, S. Coriani, S.P.A. Sauer, and J. Kongsted, J. Chem. Theory Comput. 20 3729-3740 (2024)
8. K.M. Ziems, E. Rosendahl Kjellgren, S.P.A. Sauer, J. Kongsted, and S. Coriani, Chem. Sci. 16, 4456-4468 (2025)
9. P. Reinholdt, E. Rosendahl Kjellgren, K.M. Ziems, S. Coriani, S.P.A. Sauer, J. Kongsted, J. Phys. Chem. A 129, 1504–1515 (2025

Period	26 Jun 2025
Event title	The 13th Triennial Congress of the World Association of Theoretical and Computational Chemists
Event type	Conference
Location	Oslo, NorwayShow on map
Degree of Recognition	International