Theoretical Spectroscopy Group

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.

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.

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.

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.

E. Luppi, Hübener, H., and Veniard, V., “Communications: Ab initio second-order nonlinear optics in solids”, JOURNAL OF CHEMICAL PHYSICS, vol. 132. 2010.

H. - C. Weissker, Serrano, J., Huotari, S., Luppi, E., Cazzaniga, M., Bruneval, F., Sottile, F., Monaco, G., Olevano, V., and Reining, L., “Dynamic structure factor and dielectric function of silicon for finite momentum transfer: Inelastic x-ray scattering experiments and ab initio calculations”, Phys. Rev. B, vol. 81. p. 085104, 2010.

M. Cazzaniga, Weissker, H. - C., Huotari, S., Pylkkanen, T., Monaco, G., Reining, L., and Onida, G., “The Dynamic Structure Factor of Simple Metals: A Study of the Electronic Correlation in Solids”, EPIOPTICS-10, Proceedings of the 43rd Course of the International School of Solid State Physics, vol. 1. 2010.

J. Vidal, Trani, F., Bruneval, F., Marques, M., and Botti, S., “Effects of Electronic and Lattice Polarization on the Band Structure of Delafossite Transparent Conductive Oxides”, Phys. Rev. Lett., vol. 104, 136401. 2010.

O. Pulci, Degoli, E., Iori, F., Marsili, M., Palummo, M., Del Sole, R., and Ossicini, S., “Electronic and optical properties of Si and Ge nanocrystals: An ab initio study”, Superlattices and Microstructures, vol. 47. pp. 178 - 181, 2010.

J. G. Vilhena, Botti, S., and Marques, M., “Excitonic effects in the optical properties of CdSe nanowires”, Appl. Phys. Lett., vol. 96, 123106. 2010.

M. Palummo, Iori, F., Del Sole, R., and Ossicini, S., “Giant excitonic exchange splitting in Si nanowires: First-principles calculations”, Phys. Rev. B, vol. 81. American Physical Society, p. 121303, 2010.

P. Romaniello, D’Andria, M. C., and Lelj, F., “Nonlinear Optical Properties of Ni(Me6pzS2)MX (M = Ni, Pd, Pt; X = Me2timdt, mnt)”, The Journal of Physical Chemistry A, vol. 114. pp. 5838-5845, 2010.

S. Raoux, Welnic, W., and Ielmini, D., “Phase Change Materials and Their Application to Nonvolatile Memories”, Chem. Rev., vol. 110. pp. 240–267, 2010.

J. Vidal, Botti, S., Olsson, P., Guillemoles, J. - F., and Reining, L., “Strong Interplay between Structure and Electronic Properties in CuIn(S,Se)2: A First-Principles Study”, Phys. Rev. Lett., vol. 104. p. 056401, 2010.

M. Palummo, Hogan, C., Sottile, F., Bagala, P., and Rubio, A., “Ab initio electronic and optical spectra of free-base porphyrins: The role of electronic correlation”, The Journal of Chemical Physics, vol. 131. AIP, p. 084102, 2009.

S. Botti, Weissker, H. - C., and Marques, M., “Alloying effects on the optical properties of Ge1−xSix nanocrystals from time-dependent density functional theory and comparison with effective-medium theory”, Phys. Rev. B, vol. 79, 155440. 2009.