Theoretical Spectroscopy Group

P. Cudazzo, Müller, E., Habenicht, C., Gatti, M., Berger, H., Knupfer, M., Rubio, A., and Huotari, S., “Negative plasmon dispersion in 2 H -NbS 2 beyond the charge-density-wave interpretation”, New Journal of Physics, vol. 18. 2016.

P. Cudazzo, Sottile, F., Rubio, A., and Gatti, M., “Exciton dispersion in molecular solids”, Journal of Physics: Condensed Matter, vol. 27. p. 113204, 2015.

P. Cudazzo, Ruotsalainen, K. O., Sahle, C. J., Al-Zein, A., Berger, H., Navarro-Moratalla, E., Huotari, S., Gatti, M., and Rubio, A., “High-energy collective electronic excitations in layered transition-metal dichalcogenides”, Phys. Rev. B, vol. 90. American Physical Society, p. 125125, 2014.

D. Wegkamp, Herzog, M., Xian, L., Gatti, M., Cudazzo, P., McGahan, C. L., Marvel, R. E., Haglund, R. F., Rubio, A., Wolf, M., and Stähler, J., “Instantaneous Band Gap Collapse in Photoexcited Monoclinic VO2 due to Photocarrier Doping”, Phys. Rev. Lett., vol. 113. American Physical Society, p. 216401, 2014.

P. Cudazzo, Gatti, M., and Rubio, A., “Interplay between structure and electronic properties of layered transition-metal dichalcogenides: Comparing the loss function of 1T and 2H polymorphs”, Phys. Rev. B, vol. 90. American Physical Society, p. 205128, 2014.

L. Fernandez Seivane, Barron, H., Botti, S., Marques, M., Rubio, A., and López-Lozano, X., “Atomic and electronic properties of quasi-one-dimensional MoS2 nanowires”, Journal of Materials Research, vol. 28. 2013.

P. Cudazzo, Gatti, M., Rubio, A., and Sottile, F., “Frenkel versus charge-transfer exciton dispersion in molecular crystals”, Phys. Rev. B, vol. 88. American Physical Society, p. 195152, 2013.

P. Cudazzo, Gatti, M., and Rubio, A., “Local-field effects on the plasmon dispersion of two-dimensional transition metal dichalcogenides”, New Journal of Physics, vol. 15. p. 125005, 2013.

F. Roth, Cudazzo, P., Mahns, B., Gatti, M., Bauer, J., Hampel, S., Nohr, M., Berger, H., Knupfer, M., and Rubio, A., “Loss spectroscopy of molecular solids: combining experiment and theory”, New Journal of Physics, vol. 15. p. 125024, 2013.

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.

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.

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

P. Cudazzo, Gatti, M., Roth, F., Mahns, B., Knupfer, M., and Rubio, A., “Plasmon dispersion in molecular solids: Picene and potassium-doped picene”, Physical Review B, vol. 84, p. 155118, 2011.

M. Gatti, Tokatly, I. V., and Rubio, A., “Sodium: A Charge-Transfer Insulator at High Pressures”, Physical Review Letters, vol. 104, p. 216404, 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.

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.

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.

X. Andrade, Botti, S., Marques, M., and Rubio, A., “Time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities”, JOURNAL OF CHEMICAL PHYSICS, vol. 126. AMER INST PHYSICS, CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA, 2007.

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.

A. - G. Marinopoulos, Reining, L., Rubio, A., and Olevano, V., “Ab initio study of the optical absorption and wave-vector-dependent dielectric response of graphite”, Phys. Rev. B, vol. 69. AMERICAN PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA, 2004.

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.

A. - G. Marinopoulos, Wirtz, L., Marini, A., Olevano, V., Rubio, A., and Reining, L., “Optical absorption and electron energy loss spectra of carbon and boron nitride nanotubes: a first-principles approach”, Applied Physics A, vol. 78. SPRINGER-VERLAG, 175 FIFTH AVE, NEW YORK, NY 10010 USA, pp. 1157-1167, 2004.

L. Wirtz, Olevano, V., Marinopoulos, A. - G., Reining, L., and Rubio, A., “Optical absorption in small BN and C nanotubes”, Electronic Properties of Novel Materials: XVIIth International Winterschool, Ed. H. Kuzmany, J. Fink, M. Mehring and S. Roth, World (2003)., Conference proceedings, vol. 685. pp. 406 - 410, 2003.