Theoretical Spectroscopy Group

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.

F. Sottile, “X-ray absorption and resonant inelastic X-ray scattering: All-electron vs. iopseudo-potential many-body approaches”. 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.

F. Sottile, “Electronic excitations via Inelastic X-ray Scattering: Green's functions approach”. International Conference on Inelastic X-ray Scattering (IXS2022), Oxford 2022, 2022.

F. Sottile, “Excitonic effects in spectra and beyond. A new look into Resonant Inelastic X-ray Scattering.”. ETSF Workshop, Leuven (Belgium), 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.

S. Mazzei, “Second Harmonic Generation from silicon surfaces functionalized with DNA nucleobases: an ab initio description”, 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.

F. Sottile, Reining, L., Gatti, M., and Lorin, A., “The color photography of Edmond Becquerel and quantum mechanics”. Edmond Becquerel Symposium, Paris (France), 2020.

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.

A. Lorin, “Electronic properties of silver chloride: influence of excitons on the charge dynamics”, Institut Polytechnique de Paris, Palaiseau, 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.