Theoretical Spectroscopy Group

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.

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.