Theoretical Spectroscopy Group

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.

M. Palummo, Iori, F., Del Sole, R., and Ossicini, S., “Electronic properties and dielectric response of surfaces and nanowires of silicon from ab-initio approaches”, Superlattices and Microstructures, vol. 46. pp. 234 - 239, 2009.

H. - C. Weissker, Hambach, R., Olevano, V., and Reining, L., “Interpolation between spectra satisfying sum rules”, Physical Review B, vol. 79. APS, p. 094102, 2009.

W. Wełnic, Wuttig, M., Botti, S., and Reining, L., “Local atomic order and optical properties in amorphous and laser-crystallized GeTe”, C.R. Physique, vol. 10. pp. 514-527, 2009.

H. Hübener and Brandes, T., “Master equations for quantum transport with Franck-Condon blockade”, Phys. Rev. B, vol. 80. American Physical Society, p. 155437, 2009.

S. Botti, Castro, A., Lathiotakis, N. N., Andrade, X., and Marques, M., “Optical and magnetic properties of boron fullerenes”, Phys. Chem. Chem. Phys, vol. 11, Page 4523. 2009.

P. Romaniello, Guyot, S., and Reining, L., “The self-energy beyond GW: Local and nonlocal vertex corrections”, The Journal of Chemical Physics, vol. 131. AIP, p. 154111, 2009.

L. Reining, “Theoretical spectroscopy”, Comptes rendus physique, vol. Tome 10 N°6. 2009.

E. Papalazarou, Gatti, M., Marsi, M., Brouet, V., Iori, F., Reining, L., Annese, E., Vobornik, I., Offi, F., Fondacaro, A., Huotari, S., Lacovig, P., Tjernberg, O., Brookes, N. B., Sacchi, M., Metcalf, P., and Panaccione, G., “Valence-band electronic structure of V[sub 2]O[sub 3]: Identification of V and O bands”, Physical Review B (Condensed Matter and Materials Physics), vol. 80. APS, p. 155115, 2009.

P. E. Trevisanutto, Giorgetti, C., Reining, L., Ladisa, M., and Olevano, V., “Ab Initio GW Many-Body Effects in Graphene”, Physical Review Letters, vol. 101. APS, p. 226405, 2008.

V. V. Ivanovskaya, Zobelli, A., Gloter, A., Brun, N., Serin, V., and Colliex, C., “Ab initio study of bilateral doping within the $MoS_{2}-NbS_{2}$ system”, Phys. Rev. B, vol. 78. American Physical Society, p. 134104, 2008.

A. - G. Marinopoulos, Reining, L., and Rubio, A., “Ab initio study of the dielectric response of crystalline ropes of metallic single-walled carbon nanotubes: Tube-diameter and helicity effects”, Phys. Rev. B, vol. 78. American Physical Society, p. 235428, 2008.

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.

S. Botti, Castro, A., Andrade, X., Rubio, A., and Marques, M., “Cluster-surface and cluster-cluster interactions: Ab initio calculations and modeling of asymptotic van der Waals forces”, PHYSICAL REVIEW B, vol. 78, 035333. AMER PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA, 2008.

S. Ossicini, Bisi, O., Degoli, E., Marri, I., Iori, F., Luppi, E., Magri, R., Poli, R., Cantele, G., Ninno, D., Trani, F., Marsili, M., Pulci, O., Olevano, V., Gatti, M., Gaal-Nagy, K., Incze, A., and Onida, G., “First-principles study of silicon nanocrystals: Structural and electronic properties, absorption, emission, and doping”, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, vol. 8. pp. 479-492, 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.

W. Welnic and Wuttig, M., “Reversible switching in phase-change materials”, MATERIALS TODAY, vol. 11. ELSEVIER SCI LTD, THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND, pp. 20-27, 2008.

D. Caliste, Pouillon, Y., Verstraete, M. J., Olevano, V., and Gonze, X., “Sharing electronic structure and crystallographic data with ETSF_IO”, COMPUTER PHYSICS COMMUNICATIONS, vol. 179. ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS, pp. 748-758, 2008.

X. Gonze, Almbladh, C. - O., Cucca, A., Caliste, D., Freysoldt, C., Marques, M., Olevano, V., Pouillon, Y., and Verstraete, M. J., “Specification of an extensible and portable file format for electronic structure and crystallographic data”, Computational Materials Science, vol. 43. 2008.

M. Micoulaut, Weł{}nic, W., and Wuttig, M., “Structure of the liquid and the crystal of the phase-change material $SnSe_{2}$ : First-principles molecular dynamics”, Phys. Rev. B, vol. 78. American Physical Society, p. 224209, 2008.

M. Palummo, Bruno, M., Pulci, O., Luppi, E., Degoli, E., Ossicini, S., and Del Sole, R., “Ab-initio electronic and optical properties of low dimensional systems: From single particle to many-body approaches”, SURFACE SCIENCE, vol. 601. ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS, pp. 2696-2701, 2007.

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.

M. Marques, Castro, A., Malloci, G., Mulas, G., and Botti, S., “Efficient calculation of van der Waals dispersion coefficients with time-dependent density functional theory in real time: Application to polycyclic aromatic hydrocarbons”, JOURNAL OF CHEMICAL PHYSICS, vol. 127. AMER INST PHYSICS, CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA, 2007.