Theoretical Spectroscopy Group

M. van Faassen, de Boeij, P. L., van Leeuwen, R., Berger, J. A., and Snijders, J. G., “Application of time-dependent current-density-functional theory to nonlocal exchange-correlation effects in polymers”, JOURNAL OF CHEMICAL PHYSICS, vol. 118, pp. 1044-1053, 2003.

R. Taieb, Veniard, V., and Maquet, A., “Atomic multiple ionization in ultra-strong laser fields”, JOURNAL OF MODERN OPTICS, vol. 50, pp. 365-373, 2003.

V. Veniard, Taieb, R., and Maquet, A., “Double ionization of excited helium states by an intense laser field: spin and dressing effects”, JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, vol. 36, pp. 4145-4154, 2003.

C. Hogan, Paget, D., Garreau, Y., Sauvage, M., Onida, G., Reining, L., Chiaradia, P., and Corradini, V., “Early stages of cesium adsorption on the As-rich c(2x8) reconstruction of GaAs(001): Adsorption sites and Cs-induced chemical bonds”, Phys. Rev. B, vol. 68. AMERICAN PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA, p. 205313, 2003.

L. Reining, “Electron-hole excitations in the quasiparticle and in the density-functional framework”. Workshop Computational Materials Science, Cagliari (Italy), 2003.

L. Reining, “Electron-hole excitations in the quasiparticle picture and in the density-functional framework”. XITH Int. Workshop of Computational Physics and Material Science, Trieste (Italy), 2003.

L. Reining, “Electron-hole excitations in the quasiparticle picture and in the density-functional framework”. Sanibel Symposium, University of Florida Quantum Theory Project (USA), 2003.

P. Romaniello, Aragoni, M. C., Arca, M., Cassano, T., Denotti, C., Devillanova, F. A., Isaia, F., Lelj, F., Lippolis, V., and Tommasi, R., “Ground and excited states of [M(H(2)timdt)(2)] neutral dithiolenes (M = Ni, Pd, Pt; H(2)timdt = monoanion of imidazolidine-2,4,5-trithione): Description within TDDFT and scalar relativistic (ZORA) approaches”, JOURNAL OF PHYSICAL CHEMISTRY A, vol. 107, pp. 9679-9687, 2003.

V. Paul-Boncour, Giorgetti, C., Wiesinger, G., and Percheron-Guegan, A., “Influence of deuterium absorption on structural and magnetic properties of ErFe2”, JOURNAL OF ALLOYS AND COMPOUNDS, vol. 356, pp. 195-199, 2003.

P. Romaniello and Lelj, F., “Limits in the second-order response of [M(H(2)imXdt) (H(2)imYdt)] neutral complexes (M = Ni, Pd, Pt; H(2)imXdt = monoanion of imidazolidine-2-chalcogenone-4,5-dithione; X = O, S, Se; Y = O, S, Se; X not equal Y): a pure theoretical study based on TD-DFT”, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol. 636, pp. 23-37, 2003.

C. Train, Giorgetti, C., Baudelet, F., Champion, G., and Moulin, C. C. D., “Local remnant magnetisation evidenced by XMCD in an optically active oxalate-based magnet”, COMPTES RENDUS CHIMIE, vol. 6, pp. 337-342, 2003.

R. Del Sole, Adragna, G., Olevano, V., and Reining, L., “Long-range behavior and frequency dependence of exchange-correlation kernels in solids”, Phys. Rev. B, vol. 67. AMERICAN PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA, 2003.

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.

M. C. Aragoni, Arca, M., Cassano, T., Denotti, C., Devillanova, F. A., Frau, R., Isaia, F., Lelj, F., Lippolis, V., Nitti, L., Romaniello, P., Tommasi, R., and Verani, G., “NIR dyes based on [M(R,R ` timdt)(2)] metal-dithiolenes: Additivity of M, R, and R ` contributions to tune the NIR absorption (M = Ni, Pd, Pt; R,R ` timdt = monoreduced form of disubstituted imidazolidine-2,4,5-trithione)”, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, pp. 1939-1947, 2003.

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.

A. - G. Marinopoulos, Reining, L., Rubio, A., and Vast, N., “Optical and loss spectra of carbon nanotubes: Depolarization effects and intertube interactions”, Phys. Rev. Lett., vol. 91. AMERICAN PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA, 2003.

P. Romaniello and Lelj, F., “Optical non-linear properties of the [MXY] neutral mixed-ligand dithiolenes (M=Ni, Pd, Pt; X=R(2)timdt, dmit, mnt; Y=R(2)timdt, dmit, mnt; X=AY). The role of coordinated metal, substituents and of high lying excited states”, CHEMICAL PHYSICS LETTERS, vol. 372, pp. 51-58, 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, “Parameter-free calculation of response functions in time-dependent density-functional theory”. Workshop NANOPHASE 2003, San Sebastian, Spain, 2003.

F. Sottile, “Parameter-free exchange-correlation kernels and response functions in the framework of time-dependent density-functional theory”. Workshop Exciting 2003, Louvain-la-Neuve, Belgium, 2003.

V. Veniard, Taieb, R., and Maquet, A., “Photoionization of atoms using time-dependent density functional theory”, LASER PHYSICS, vol. 13, pp. 465-474, 2003.

T. Cassano, Tommasi, R., Nitti, L., Aragoni, M. C., Arca, M., Denotti, C., Devillanova, F. A., Isaia, F., Lippolis, V., Lelj, F., and Romaniello, P., “Picosecond absorption saturation dynamics in neutral [M(R,R ` timdt)(2)] metal-dithiolenes”, JOURNAL OF CHEMICAL PHYSICS, vol. 118, pp. 5995-6002, 2003.

L. Reining, “Recent progress in developments and applications of time-dependent density functional theory”. Workshop Computational Materials Science, Cagliari (Italy), 2003.

F. Sottile, “Response functions of semiconductors and insulators: from the Bethe-Salpeter equation to time-dependent density functional theory”, Ecole Polytechnique, 2003.

J. Wassaf, Veniard, V., Taieb, R., and Maquet, A., “Roles of resonances and recollisions in strong-field atomic phenomena: Above-threshold ionization”, PHYSICAL REVIEW A, vol. 67, 2003.