Theoretical Spectroscopy Group

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. 13, 2022.

K. Ruotsalainen, Nicolaou, A., Sahle, C. J., Efimenko, A., Ablett, J. M., Rueff, J. - P., Prabhakaran, D., and Gatti, M., “Dynamical screening in $\mathrmSrVO_3$: 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 $\mathrmLa_1\ensuremath-x\mathrmSr_x\mathrmVO_3$ 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.

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.

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.

Z. Chen, Dong, J., Papalazarou, E., Marsi, M., Giorgetti, C., Zhang, Z., Tian, B., Rueff, J. - P., Taleb-Ibrahimi, A., and Perfetti, L., “Band Gap Renormalization, Carrier Multiplication, and Stark Broadening in Photoexcited Black Phosphorus”, Nano Lett., vol. 19. 2019.

H. Henck, Pierucci, D., Zribi, J., Bisti, F., Papalazarou, E., Girard, J. - C., Chaste, J., Bertran, F., Le Fèvre, P., Sirotti, F., Perfetti, L., Giorgetti, C., Shukla, A., Rault, J. E., and Ouerghi, A., “Evidence of direct electronic band gap in two-dimensional van der Waals indium selenide crystals”, Phys. Rev. Materials, vol. 3. 2019.

I. Reshetnyak, Gatti, M., Sottile, F., and Reining, L., “Excitons on a microscopic level: The mixed dynamic structure factor”, Phys. Rev. Research, vol. 1. American Physical Society, p. 032010, 2019.

N. Gauriot, Véniard, V., and Luppi, E., “Long-range corrected exchange-correlation kernels to describe excitons in second-harmonic generation”, The Journal of Chemical Physics, vol. 151. 2019.

S. M. Anderson, Mendoza, B. S., Fugallo, G., and Sottile, F., “Plasmon dispersion in graphite: A comparison of current ab initio methods”, Phys. Rev. B, vol. 100. American Physical Society, p. 045205, 2019.