Theoretical Spectroscopy Group

L. Reining, “Correlation: coupling of excitations”. Workshop « Strong Correlation from First Principles (SC1p) », Kloster Seeon, Germany, 2011.

L. Reining, “Density Functionals from Many-Body Perturbation Theory: some thoughts”. CECAM workshop on "How to Speed up Progress and Reduce Empiricism in Density Functional Theory", ACAM Dublin, Ireland, 2011.

M. Marques, Vidal, J., Oliveira, M. J. T., Reining, L., and Botti, S., “Density-based mixing parameter for hybrid functionals”, Phys. Rev. B, vol. 83. American Physical Society, p. 035119, 2011.

M. Gatti, “Design of effective kernels for spectroscopy and molecular transport: Time-dependent current-density-functional theory”, JOURNAL OF CHEMICAL PHYSICS, vol. 134, 2011.

M. Gatti, “Design of effective kernels for spectroscopy and molecular transport: Time-dependent current–density-functional theory”, The Journal of Chemical Physics, vol. 134. AIP, p. 084102, 2011.

D. Sangalli, Romaniello, P., Onida, G., and Marini, A., “Double excitations in correlated systems: A many–body approach”, J. Chem. Phys. , vol. 134, 034115. 2011.

M. Cazzaniga, Weissker, H. - C., Huotari, S., Pylkkänen, T., Salvestrini, P., Monaco, G., Onida, G., and Reining, L., “Dynamical response function in sodium and aluminum from time-dependent density-functional theory”, Phys. Rev. B, vol. 84. American Physical Society, p. 075109, 2011.

S. Huotari, Cazzaniga, M., Weissker, H. - C., Pylkkänen, T., Müller, H., Reining, L., Onida, G., and Monaco, G., “Dynamical response function in sodium studied by inelastic x-ray scattering spectroscopy”, Phys. Rev. B, vol. 84. American Physical Society, p. 075108, 2011.

J. A. Flores-Livas, Debord, R., Botti, S., Miguel, S. A., Marques, M., and Pailhes, S., “Enhancing the superconducting transition temperature of BaSi2 by structural tuning”, Phys. Rev. Lett., vol. 106, 087002. 2011.

I. Aguilera, Vidal, J., Wahnón, P., Reining, L., and Botti, S., “First-principles study of the band structure and optical absorption of CuGaS2”, Phys. Rev. B, vol. 84, 085145. 2011.

L. Reining, “Insight and Prediction of Materials Properties from ab initio Calculations of Electronic Excitations ”. Workshop on Dynamics, Properties, and Solidification of Liquid Alloys, German Aerospace Center, Cologne, Germany, 2011.

F. Sottile, “The Loss spectroscopy beamline of the ETSF”. SOLEIL Users' Meeting, Palaiseau, France, 2011.

M. J. T. Oliveira, Botti, S., and Marques, M., “Modeling van der Waals interactions between proteins and inorganic surfaces from time-dependent density functional theory calculations”, Phys. Chem. Chem. Phys., vol. 13, 15055. 2011.

P. Cudazzo, Gatti, M., Roth, F., Mahns, B., Knupfer, M., and Rubio, A., “Plasmon dispersion in molecular solids: Picene and potassium-doped picene”, Physical Review B, vol. 84, p. 155118, 2011.

L. Reining, “Satellite structure in electronic spectra”. ES11: The 23rd Annual Workshop on Electronic Structure Methods, University of Pennsylvania, USA, 2011.

E. Luppi, Hübener, H., Bertocchi, M., Degoli, E., Ossicini, S., and Veniard, V., “Second-Harmonic Generation Spectroscopy from Time-dependent Density-Functional Theory”, MRS Spring Meeting Proceedings, vol. 1370. 2011.

H. Hübener, “Second-order response Bethe-Salpeter equation”, Phys. Rev. A, vol. 83. American Physical Society, p. 062122, 2011.

J. A. Flores-Livas, Debord, R., Botti, S., Miguel, A. S., Pailhes, S., and Marques, M., “Superconductivity in Layered Binary Silicides: A density functional theory study”, Phys. Rev. B, vol. 84, 184503. 2011.

N. Bergeard, Silly, M. G., Krizmancic, D., Chauvet, C., Guzzo, M., Ricaud, J. P., Izquierdo, M., Stebel, L., Pittana, P., Sergo, R., Cautero, G., Dufour, G., Rochet, F., and Sirotti, F., “Time-resolved photoelectron spectroscopy using synchrotron radiation time structure”, Journal of Synchrotron Radiation, vol. 18. pp. 245–250, 2011.

M. Guzzo, Lani, G., Sottile, F., Romaniello, P., Gatti, M., Kas, J. J., Rehr, J. J., Silly, M. G., Sirotti, F., and Reining, L., “Valence Electron Photoemission Spectrum of Semiconductors: Ab Initio Description of Multiple Satellites”, Phys. Rev. Lett., vol. 107. American Physical Society, p. 166401, 2011.

H. Hübener, Luppi, E., and Veniard, V., “Ab initio calculation of second harmonic generation in solids”, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, vol. 247. pp. 1984-1991, 2010.

J. A. Berger, Reining, L., and Sottile, F., “Ab initio calculations of electronic excitations: Collapsing spectral sums”, Phys. Rev. B, vol. 82. American Physical Society, p. 041103(R), 2010.

J. Vidal, “Ab initio Calculations of the Electronic Properties of CuIn(S,Se)2 and other Materials for Photovoltaic Applications”, Ecole Polytechnique, 2010.

E. Luppi, Hübener, H., and Veniard, V., “Ab initio second-order nonlinear optics in solids: second harmonic generation spectroscopy from Time-Dependent Functional Theory”, PHYSICAL REVIEW B, vol. 82. 2010.

F. Trani, Vidal, J., Botti, S., and Marques, M., “Band structures of delafossite transparent conductive oxides from a self-consistent GW approach”, Phys. Rev. B, vol. 82, 085115. 2010.