Theoretical Spectroscopy Group

J. A. Berger, Reining, L., and Sottile, F., “Efficient calculation of the polarizability: a simplified effective-energy technique”, The European Physical Journal B, vol. 85. Springer-Verlag, pp. 1-10, 2012.

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.

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.

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.

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.

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.

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. 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.

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.

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”, 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.

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.