Theoretical Spectroscopy Group

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.

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.

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.

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. 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.

A. Castro, Marques, M., Varsano, D., Sottile, F., and Rubio, A., “The challenge of predicting optical properties of biomolecules: what can we learn from time-dependent density-functional theory?”, Comptes Rendus de Physique, vol. 10. pp. 469-490, 2009.

P. Romaniello, Sangalli, D., Berger, J. A., Sottile, F., Molinari, L. G., Reining, L., and Onida, G., “Double excitations in finite systems”, Journal of Chemical Physics, vol. 130. p. 044108, 2009.

E. Luppi, Weissker, H. - C., Bottaro, S., Sottile, F., Veniard, V., Reining, L., and Onida, G., “Accuracy of the pseudopotential approximation in ab initio theoretical spectroscopies”, Physical Review B, vol. 78. p. 245124, 2008.

R. Hambach, Giorgetti, C., Hiraoka, N., Cai, Y. Q., Sottile, F., Marinopoulos, A. - G., Bechstedt, F., and Reining, L., “Anomalous Angular Dependence of the Dynamic Structure Factor near Bragg Reflections: Graphite”, Physical Review Letters, vol. 101. APS, p. 266406, 2008.

C. Kramberger, Hambach, R., Giorgetti, C., Ruemmeli, M. H., Knupfer, M., Fink, J., Buechner, B., Reining, L., Einarsson, E., Maruyama, S., Sottile, F., Hannewald, K., Olevano, V., Marinopoulos, A. - G., and Pichler, T., “Linear plasmon dispersion in single-wall carbon nanotubes and the collective excitation spectrum of graphene”, Phys. Rev. Lett., vol. 100. AMER PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA, p. 196803, 2008.

F. Sottile, Marsili, M., Olevano, V., and Reining, L., “Efficient ab initio calculations of bound and continuum excitons in the absorption spectra of semiconductors and insulators”, Phys. Rev. B, vol. 76. AMER PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA, p. 161103, 2007.

L. Caramella, Onida, G., Finocchi, F., Reining, L., and Sottile, F., “Optical properties of real surfaces: Local-field effects at oxidized Si(100)(2x2) computed with an efficient numerical scheme”, Phys. Rev. B, vol. 75. AMERICAN PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA, 2007.

F. Bruneval, Sottile, F., Olevano, V., and Reining, L., “Beyond time-dependent exact exchange: The need for long-range correlation”, J. Chem. Phys., vol. 124. AMER INST PHYSICS, CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA, p. 144113, 2006.

H. - C. Weissker, Serrano, J., Huotari, S., Bruneval, F., Sottile, F., Monaco, G., Krisch, M., Olevano, V., and Reining, L., “Signatures of short-range many-body effects in the dielectric function of silicon for finite momentum transfer”, Phys. Rev. Lett., vol. 97. AMERICAN PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA, p. 237602, 2006.

O. Pulci, Marsili, M., Luppi, E., Hogan, C., Garbuio, V., Sottile, F., Magri, R., and Del Sole, R., “Electronic excitations in solids: Density functional and Green's function theory”, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, vol. 242. pp. 2737-2750, 2005.

S. Botti, Fourreau, A., Nguyen, F., Renault, Y. O., Sottile, F., and Reining, L., “Energy dependence of the exchange-correlation kernel of time-dependent density functional theory: A simple model for solids”, Phys. Rev. B, vol. 72. AMERICAN PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA, p. 125203, 2005.

F. Bruneval, Sottile, F., Olevano, V., Del Sole, R., and Reining, L., “Many-body perturbation theory using the density-functional concept: Beyond the GW approximation”, Phys. Rev. Lett., vol. 94. AMERICAN PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA, p. 186402, 2005.

F. Sottile, Bruneval, F., Marinopoulos, A. - G., Dash, L. K., Botti, S., Olevano, V., Vast, N., Rubio, A., and Reining, L., “TDDFT from molecules to solids: The role of long-range interactions”, Int. J. of Quantum Chemistry, vol. 102. JOHN WILEY & SONS INC, 111 RIVER ST, HOBOKEN, NJ 07030 USA, pp. 684-701, 2005.

S. Botti, Sottile, F., Vast, N., Olevano, V., Reining, L., Weissker, H. - C., Rubio, A., Onida, G., Del Sole, R., and Godby, R. W., “Long-range contribution to the exchange-correlation kernel of time-dependent density functional theory”, Phys. Rev. B, vol. 69. AMERICAN PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA, 2004.

F. Sottile, Karlsson, K., Reining, L., and Aryasetiawan, F., “Macroscopic and microscopic components of exchange-correlation interactions”, Phys. Rev. B, vol. 68. AMERICAN PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA, 2003.

F. Sottile, Olevano, V., and Reining, L., “Parameter-free calculation of response functions in time-dependent density-functional theory”, Phys. Rev. Lett., vol. 91. AMERICAN PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA, p. 056402, 2003.

F. Sottile and BALLONE, P., “Fixed-node diffusion Monte Carlo computations for closed-shell jellium spheres”, PHYSICAL REVIEW B, vol. 64, 2001.