Theoretical Spectroscopy Group

J. A. Berger, Reining, L., and Sottile, F., “Efficient GW calculations for SnO2, ZnO, and rubrene: The effective-energy technique”, Phys. Rev. B, vol. 85. American Physical Society, p. 085126, 2012.

C. Schuster, Gatti, M., and Rubio, A., “Electronic and magnetic properties of NiS2, NiSSe and NiSe2 by a combination of theoretical methods”, EUROPEAN PHYSICAL JOURNAL B, vol. 85, 2012.

S. Botti and Vidal, J., “Electronic excitations in solar cells from GW approaches”, in Computational Approaches to Energy Materials, R. Catlow, A. Sokol and A. Walsh., Oxford: Wiley-Blackwell, 2012.

A. Y. Matsuura, Thrupp, N., Gonze, X., Pouillon, Y., Bruant, G., and Onida, G., “The ETSF: An e-Infrastructure That Bridges Simulations and Experiments”, Computing in Science & Engineering, vol. 14. 2012.

P. Cudazzo, Gatti, M., and Rubio, A., “Excitons in molecular crystals from first-principles many-body perturbation theory: Picene versus pentacene”, PHYSICAL REVIEW B, vol. 86, 2012.

L. Gutay, Regesch, D., Larsen, J. K., Aida, Y., Depredurand, V., Redinger, A., Caneva, S., Schorr, S., Stephan, C., Vidal, J., Botti, S., and Siebentritt, S., “Feedback mechanism for the stability of the band gap of CuInSe2”, Phys. Rev. B, vol. 86, 045216. 2012.

G. Miceli, Guzzo, M., Cucinotta, C., and Bernasconi, M., “First Principles Study of Hydrogen Desorption from the NaAlH4 Surface Doped by Ti Clusters”, JOURNAL OF PHYSICAL CHEMISTRY C, vol. 116, pp. 4311-4315, 2012.

J. A. Flores-Livas, Amsler, M., Lenosky, T. J., Lehtovaara, L., Botti, S., Marques, M., and Goedecker, S., “High-pressure structures of disilane and their superconducting properties”, Phys. Rev. Lett., vol. 108, 117004, 2012.

M. Palummo, Onida, G., and Reining, L., “In memoriam of Professor Rodolfo Del Sole”, physica status solidi (b), vol. 249. WILEY-VCH Verlag, pp. 1092–1094, 2012.

M. Bertocchi, Luppi, E., Degoli, E., Veniard, V., and Ossicini, S., “Large crystal local-field effects in second-harmonic generation of a Si/CaF${}_{2}$ interface: An \textit{ab initio} study”, Phys. Rev. B, vol. 86. American Physical Society, p. 035309, 2012.

F. Iori, Rodolakis, F., Gatti, M., Reining, L., Upton, M., Shvyd'ko, Y., Rueff, J. - P., and Marsi, M., “Low-energy excitations in strongly correlated materials: A theoretical and experimental study of the dynamic structure factor in V2O3”, Phys. Rev. B, vol. 86. American Physical Society, p. 205132, 2012.

S. Botti, Flores-Livas, J. A., Amsler, M., Goedecker, S., and Marques, M., “Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications”, Phys. Rev. B (Rapid Comm.), vol. 86, 121204. 2012.

S. Botti and Gatti, M., “The microscopic description of a macroscopic experiment”, in Fundamentals of Time-Dependent Functional Theory, M.A.L. Marques, N.T. Maitra, F.M.S. Nogueira, E.K.U. Gross, A. Rubio., vol. 837, Berlin Heidelberg: Springer-Verlag, 2012.

M. Amsler, Flores-Livas, J. A., Huan, T. D., Botti, S., Marques, M., and Goedecker, S., “Novel Structural Motifs in Low Energy Phases of LiAlH4”, Phys. Rev. Lett., vol. 108, 205505. 2012.

D. Hapiuk, Marques, M., Melinon, P., Flores-Livas, J. A., Botti, S., and Masenelli, B., “p-doping in expanded phase of ZnO: An ab initio study”, Phys. Rev. Lett., vol. 108, 115903. 2012.

P. Cudazzo, Gatti, M., and Rubio, A., “Plasmon dispersion in layered transition-metal dichalcogenides”, PHYSICAL REVIEW B, vol. 86, 2012.

M. Guzzo, Kas, J. J., Sottile, F., Silly, M. G., Sirotti, F., Rehr, J. J., and Reining, L., “Plasmon satellites in valence-band photoemission spectroscopy”, The European Physical Journal B, vol. 85. Springer-Verlag, pp. 1-7, 2012.

J. S. Zhou, “Progress in the theoretical description of photoemission in small systems : a model study”, vol. Master. ENS Cachan, Cachan, p. 46, 2012.

N. Tancogne-Dejean, “Propriétés optiques non-linéaires des surfaces : théorie et simulations numériques”, vol. Master. Ecole Polytechnique, Palaiseau, p. 55, 2012.

J. A. Flores-Livas, Lehtovaara, L., Amsler, M., Goedecker, S., Pailhes, S., Botti, S., Miguel, S. A., and Marques, M., “Raman activity of sp3 carbon allotropes under pressure: A density functional theory study”, Phys. Rev. B, vol. 85, 155428. 2012.

F. Iori, Gatti, M., and Rubio, A., “Role of nonlocal exchange in the electronic structure of correlated oxides”, PHYSICAL REVIEW B, vol. 85, 2012.

M. Cazzanelli, Bianco, F., Borga, E., Pucker, G., Ghulinyan, M., Degoli, E., Luppi, E., Veniard, V., Ossicini, S., Modotto, D., Wabnitz, S., Pierobon, R., and Pavesi, L., “Second-harmonic generation in silicon waveguides strained by silicon nitride”, Nature Materials, vol. 11. p. 148, 2012.

D. Kammerlander, Botti, S., Marques, M., Marini, A., and Attaccalite, C., “Speeding up the solution of the Bethe-Salpeter equation by a double-grid method and Wannier interpolation”, Phys. Rev. B, vol. 86, 125203. 2012.

H. Hübener, Luppi, E., and Veniard, V., “Ab initio calculation of many-body effects on the second-harmonic generation spectra of hexagonal SiC polytypes”, Phys. Rev. B, vol. 83. American Physical Society, p. 115205, 2011.

S. Botti, Kammerlander, D., and Marques, M., “Band structures of Cu2ZnSnS4 and Cu2ZnSnSe4 from many-body methods”, Appl. Phys. Lett., vol. 98, 241915. 2011.