Theoretical Spectroscopy Group

L. M. Urquiza, Gatti, M., and Sottile, F., “Connections between resonant inelastic x-ray scattering and complementary x-ray spectroscopies: Probing excitons at the $\mathrmAl K \textand L_1$ edges of $\ensuremathα\text\ensuremath-\mathrmAl_2\mathrmO_3$”, Phys. Rev. B, vol. 109. American Physical Society, p. 115157, 2024.

L. Dalecky, Sottile, F., Hung, L., Cazals, L., Desolneux, A., Chevalier, A., Rueff, J. - P., and Bertrand, L., “Non-resonant inelastic X-ray scattering for discrimination of pigments”, Phys. Chem. Chem. Phys., vol. 26. The Royal Society of Chemistry, pp. 4363-4371, 2024.

A. El-Sahili, Sottile, F., and Reining, L., “Total Energy beyond GW: Exact Results and Guidelines for Approximations”, Journal of Chemical Theory and Computation, vol. 20. pp. 1972-1987, 2024.

A. Aouina, Gatti, M., Chen, S., Zhang, S., and Reining, L., “Accurate Kohn-Sham auxiliary system from the ground-state density of solids”, Phys. Rev. B, vol. 107. American Physical Society, p. 195123, 2023.

S. Mazzei and Giorgetti, C., “Optical properties of quasi-two-dimensional objects from time dependent - density functional theory: longitudinal versus transverse dielectric functions”, Phys. Rev. B, vol. 107. p. 165412, 2023.

C. - P. Su, Ruotsalainen, K., Nicolaou, A., Gatti, M., and Gloter, A., “Plasmonic Properties of SrVO3 Bulk and Nanostructures”, Advanced Optical Materials, vol. 11. p. 2202415, 2023.

L. M. Urquiza, Gatti, M., and Sottile, F., “Pseudopotential Bethe-Salpeter calculations for shallow-core x-ray absorption near-edge structures: Excitonic effects in Al2O3”, Phys. Rev. B, vol. 107. American Physical Society, p. 205148, 2023.

V. Gorelov, Reining, L., Lambrecht, W. R. L., and Gatti, M., “Robustness of electronic screening effects in electron spectroscopies: Example of V2O5”, Phys. Rev. B, vol. 107. American Physical Society, p. 075101, 2023.

C. Vorwerk, Sottile, F., and Draxl, C., “All-electron many-body approach to resonant inelastic X-ray scattering”, Phys. Chem. Chem. Phys., vol. 24. The Royal Society of Chemistry, pp. 17439-17448, 2022.

M. Vanzini, Aouina, A., Panholzer, M., Gatti, M., and Reining, L., “Connector theory for reusing model results to determine materials properties”, npj Computational Materials, vol. 8, no. 1. p. 98, 2022.

V. Gorelov, Reining, L., Feneberg, M., Goldhahn, R., Schleife, A., Lambrecht, W. R. L., and Gatti, M., “Delocalization of dark and bright excitons in flat-band materials and the optical properties of V2O5”, npj Computational Materials, vol. 8. p. 94, 2022.

S. Mazzei and Giorgetti, C., “Optical response of two-dimensional systems: Insights from classical electromagnetism to ab initio calculations”, Phys. Rev. B, vol. 106. p. 035431, 2022.

M. Gatti, “Theoretical spectroscopy: unravelling electronic correlations for materials design”, Il Nuovo Saggiatore, vol. 38. 2022.

K. Ruotsalainen, Nicolaou, A., Sahle, C. J., Efimenko, A., Ablett, J. M., Rueff, J. - P., Prabhakaran, D., and Gatti, M., “Dynamical screening in SrVO3: Inelastic x-ray scattering experiments and ab initio calculations”, Phys. Rev. B, vol. 103. American Physical Society, p. 235136, 2021.

G. Fugallo, Cudazzo, P., Gatti, M., and Sottile, F., “Exciton band structure of molybdenum disulfide: from monolayer to bulk”, Electronic Structure, vol. 3. IOP Publishing, p. 014005, 2021.

A. Lorin, Gatti, M., Reining, L., and Sottile, F., “First-principles study of excitons in optical spectra of silver chloride”, Phys. Rev. B, vol. 104. American Physical Society, p. 235149, 2021.

C. Elias, Fugallo, G., Valvin, P., L'Henoret, C., Li, J., Edgar, J. H., Sottile, F., Lazzeri, M., Ouerghi, A., Gil, B., and Cassabois, G., “Flat Bands and Giant Light-Matter Interaction in Hexagonal Boron Nitride”, Phys. Rev. Lett., vol. 127. American Physical Society, p. 137401, 2021.

R. Sinha-Roy, López-Lozano, X., Whetten, R. L., and Weissker, H. - C., “Optical properties of Ag$_29$(BDT)$_12$(TPP)$_4$ in the VIS and UV and influence of ligand modeling based on real-time electron dynamics”, Theoretical Chemistry Accounts, vol. 140. p. 91, 2021.

K. Ruotsalainen, Gatti, M., Ablett, J. M., Yakhou-Harris, F., Rueff, J. - P., David, A., Prellier, W., and Nicolaou, A., “Resonant inelastic x-ray scattering study of doping and temperature dependence of low-energy excitations in La1-xSrxVO3 thin films”, Phys. Rev. B, vol. 103. American Physical Society, p. 235158, 2021.

F. Pressacco, Sangalli, D., Uhlíř, V., Kutnyakhov, D., Arregi, J. Ander, Agustsson, S. Ymir, Brenner, G., Redlin, H., Heber, M., Vasilyev, D., Demsar, J., Schönhense, G., Gatti, M., Marini, A., Wurth, W., and Sirotti, F., “Subpicosecond metamagnetic phase transition in FeRh driven by non-equilibrium electron dynamics”, Nature communications, vol. 12, no. 1. p. 5088, 2021.

M. Vanzini, Sottile, F., Reshetnyak, I., Ciuchi, S., Reining, L., and Gatti, M., “Design of auxiliary systems for spectroscopy”, Faraday Discuss., vol. -. The Royal Society of Chemistry, p. -, 2020.

C. Vorwerk, Sottile, F., and Draxl, C., “Excitation pathways in resonant inelastic x-ray scattering of solids”, Phys. Rev. Research, vol. 2. American Physical Society, p. 042003, 2020.

J. Wetherell, Costamagna, A., Gatti, M., and Reining, L., “Insights into one-body density matrices using deep learning”, Faraday Discuss., vol. ??? The Royal Society of Chemistry, p. -, 2020.

A. Aouina, Gatti, M., and Reining, L., “Strategies to build functionals of the density, or functionals of Green’s functions: what can we learn?”, Faraday Discuss., vol. ??? The Royal Society of Chemistry, p. -, 2020.

J. Sky Zhou, Reining, L., Nicolaou, A., Bendounan, A., Ruotsalainen, K., Vanzini, M., Kas, J. J., Rehr, J. J., Muntwiler, M., Strocov, V. N., Sirotti, F., and Gatti, M., “Unraveling intrinsic correlation effects with angle-resolved photoemission spectroscopy”, Proceedings of the National Academy of Sciences, vol. ??? National Academy of Sciences, 2020.