Theoretical Spectroscopy Group

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. 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.

J. A. Berger, de Boeij, P. L., and van Leeuwen, R., “Analysis of the Vignale-Kohn current functional in the calculation of the optical spectra of semiconductors”, PHYSICAL REVIEW B, vol. 75, 2007.

V. Briois, Giorgetti, C., Baudelet, F., Blanchandin, S., Tokumoto, M. S., Pulcinelli, S. H., and Santilli, C. V., “Dynamical study of ZnO nanocrystal and Zn-HDS layered basic zinc acetate formation from sol-gel route”, JOURNAL OF PHYSICAL CHEMISTRY C, vol. 111, pp. 3253-3258, 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.

L. K. Dash, Bruneval, F., Trinite, V., Vast, N., and Reining, L., “Electronic excitations: Ab initio calculations of electronic spectra and application to zirconia ZrO2, titania TiO(2)and cuprous oxide Cu2O”, Comp. Mat. Science, vol. 38. ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS, pp. 482-493, 2007.

F. Iori, Degoli, E., Magri, R., Marri, I., Cantele, G., Ninno, D., Trani, F., Pulci, O., and Ossicini, S., “Engineering silicon nanocrystals: Theoretical study of the effect of codoping with boron and phosphorus”, PHYSICAL REVIEW B, vol. 76. AMER PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA, 2007.

S. Botti and Marques, M., “Identification of fullerene-like CdSe nanoparticles from optical spectroscopy calculations”, PHYSICAL REVIEW B, vol. 75. AMERICAN PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA, 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.

W. Welnic, Botti, S., Reining, L., and Wuttig, M., “Origin of the optical contrast in phase-change materials”, Phys. Rev. Lett., vol. 98. AMERICAN PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA, p. 236403, 2007.

W. Welnic, Kalb, J. A., Wamwangi, D., Steimer, C., and Wuttig, M., “Phase change materials: From structures to kinetics”, JOURNAL OF MATERIALS RESEARCH, vol. 22. MATERIALS RESEARCH SOCIETY, 506 KEYSTONE DR, WARRENDALE, PA 15086 USA, pp. 2368-2375, 2007.

P. Romaniello and de Boeij, P. L., “Relativistic two-component formulation of time-dependent current-density functional theory: Application to the linear response of solids”, JOURNAL OF CHEMICAL PHYSICS, vol. 127, 2007.

P. Romaniello, Lelj, F., Arca, M., and Devillanova, F. A., “Structural and new spectroscopic properties of neutral [M(dmit)(2)](dmit = (CS52-)-S-3, 1,3-dithiole-2-thione-4,5-dithiolate) and [M(H(2)timdt)(2)](H(2)timdt = H2C3N2S31-, monoanion of imidazolidine-2,4,5-trithione) complexes within the density functional”, THEORETICAL CHEMISTRY ACCOUNTS, vol. 117, pp. 621-635, 2007.

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.

S. Botti, Schindlmayr, A., Del Sole, R., and Reining, L., “Time-dependent density-functional theory for extended systems”, Rep. Prog. Phys., vol. 70. IOP PUBLISHING LTD, DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND, pp. 357-407, 2007.

M. Gatti, Olevano, V., Reining, L., and Tokatly, I. V., “Transforming nonlocality into a frequency dependence: A shortcut to spectroscopy”, Phys. Rev. Lett., vol. 99. AMER PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA, 2007.

M. Gatti, Bruneval, F., Olevano, V., and Reining, L., “Understanding correlations in vanadium dioxide from first principles”, Phys. Rev. Lett., vol. 99. AMER PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA, 2007.

M. Palummo, Pulci, O., Marini, A., Reining, L., and Del Sole, R., “Ab initio calculation of many-body effects on the EEL spectrum of the C(100) surface”, Phys. Rev. B, vol. 74. AMERICAN PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA, 2006.

V. Garbuio, Cascella, M., Reining, L., Del Sole, R., and Pulci, O., “Ab initio calculation of optical spectra of liquids: Many-body effects in the electronic excitations of water”, Phys. Rev. Lett., vol. 97. AMERICAN PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA, 2006.

L. Ponce, Taieb, R., Veniard, V., and Maquet, A., “Attosecond-scale dynamics in ion-atom collision versus laser-atom interaction”, JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, vol. 39, pp. 4985-4998, 2006.

L. Ponce, Taieb, R., Veniard, V., and Maquet, A., “Attosecond-scale dynamics in ion-atom collision versus laser-atom interaction”, JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, vol. 39. IOP PUBLISHING LTD, DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND, pp. 4985-4998, 2006.