The publications are listed as follows: [EX-#] refers to joint publications of at least two nodes. The other publications are listed according to the participants, where [G#] stands for Graz, [A#] for Aarhus, [L#] for Louvain, [B#] for Berlin, [K#] for Kaiserslautern, [U#] for Uppsala, and [M#] for Modena.
| [EX-0] | G. Bussi, A. Ruini, E. Molinari, M. J. Caldas, P. Puschnig, and C.
Ambrosch-Draxl, Interchain interaction and Davydov splitting in polythiophene crystals: an ab-initio study, Appl. Phys. Lett. 80, 4118 (2002). | [INFM,KFUG] |
| [EX-1] | U. Hohenester, F. Troiani, and E. Molinari, Optically Induced Coherence Effects in Artificial Atoms and Molecules, in "Radiation-Matter Interaction in Confined Systems", edited by L. C. Andreani, G. Benedek, and E. Molinari, S.I.F. Bologna, (2002). | [KFUG,INFM] |
| [EX-2] | J. K. Dewhurst, S. Sharma, C. Ambrosch-Draxl, and B. Johansson First-principles Calculation of Superconductivity in Hole-doped LiBC: TC = 65 K, Phys. Rev. B, 68, (R) (2003). | [KFUG,UU] |
| [EX-3] | F. Troiani, E. Molinari, and U. Hohenester, High-finesse optical quantum gates for electron spins in artificial molecules, Phys. Rev. Lett. 90, 206802 (2003). | [UKL,UU] |
| [EX-4] | T. Andersen, O. Keller, W. Hübner, and B. Johansson, Spin response in nonlocal nonlinear optics, Phys. Lett. A 320, 465 (2003). | [UU, UKL] |
| [EX-5] | V. Bellini, F. Manghi, C. Ambrosch-Draxl, First-principles study of the normal state electronic properties of the Bi2Sr2CaCu2O8 cuprate superconductor, Materials Science & Engineering C 23/6-8, 885 (2004). | [INFM,KFUG] |
| [EX-6] | N. N. Dadoenkova, T. Andersen, and W. Hübner, First-principles calculation of nonlinear surface magneto-optical response of ferromagnetic multilayers, Physica Scripta T (in print). | [KFUG,INFM] |
| [EX-7] | F. Manghi, V. Bellini, C. A. Rozzi Spin dependent many-body effects in the photoemission of Co J. Electron Spectroscopy and Related Phen., (in print). | [INFM,FU] |
| [EX-8] | F. Troiani, U. Hohenester, and E. Molinari, Quantum-information processing with electron spins in artificial molecules, Physica E (in print). | [INFM,KFUG] |
| [EX-9] | V. Bellini, F. Manghi, C. Ambrosch-Draxl, Structure optimization effects on the electronic properties of Bi2Sr2CaCu2O8, submitted to Phys. Rev. B. | [INFM,KFUG] |
| [EX-10] | U. Hohenester, G. Goldoni, and E. Molinari, Optical near-field mapping of excitons and biexcitons in naturally occuring semiconductor quantum dots, Appl. Phys. Lett. (accepted). | [INFM,KFUG] |
| [EX-11] | V. Bellini, C. A. Rozzi and F. Manghi Electronic correlation effects on the Fermi surface of Bi-2212, (in preparation). | [INFM,FU] |
| [EX-12] | S. Sharma, J. K. Dewhurst, E. Ya. Sherman, C. Ambrosch-Draxl, and L.
Nordström Lattice dynamics of 1T-TaX2 (X=S, Se, Te), (in preparation). | [KFUG,UU] |
| [G1] | S. Sharma, J. K. Dewhurst and C. Ambrosch-Draxl, Linear and second-order optical response of III-V monolayer superlattices, Phys. Rev. B, 67, 165332 (2003). | |
| [G2] | K. Hummer, P. Puschnig, and C. Ambrosch-Draxl,
Ab initio study of anthracene under high pressure, Phys. Rev. B 67, 184105 (2003). | |
| [G3] | J. Spitaler, C. Ambrosch-Draxl, E. Nachbaur, F. Belaj, H. Gomm, and F.
Netzer Bonding and physical properties of the scheelite type materials AgReO4 and NaReO4 Phys. Rev. B 67, 115127 (2003). | |
| [G4] | S. Sharma, J. K. Dewhurst and C. Ambrosch-Draxl, Optical Response of Solid CO2 as a Tool for the Determination of the High Pressure Phase, Phys. Rev. B 68, 014111 (2003). | |
| [G5] | Florian Ladstädter, Pilar F. de Pablos, Ulrich Hohenester, Peter
Puschnig, Claudia Ambrosch-Draxl, Pedro L. de Andrés, Francisco-Jose
Garcìa-Vidal, and Fernando Flores Accurate hot-electron lifetimes in metals: A combined ab-initio calculation and ballistic electron-emission-spectroscopy analysis Phys. Rev. B 68, 085107 (2003). | |
| [G6] | S. Sharma, and C. Ambrosch-Draxl, Linear and second-order optical response from first principles, Physica Scripta T (in print). | |
| [G7] | K. Hummer, P. Puschnig, and C. Ambrosch-Draxl, Excitonic Effects in Anthracene under High Pressure from First-Principles, Physica Scripta T (in print). | |
| [G8] | J. Spitaler, E. Ya. Sherman, C. Ambrosch-Draxl, and H.-G.
Evertz Optical properties and Raman scattering of vanadium ladder compounds, Physica Scripta (in print). | |
| [G9] | C. Ambrosch-Draxl, Augmented Plane Wave Methods, Physica Scripta T (in print). | |
| [G10] | K. Hummer, P. Puschnig, and C. Ambrosch-Draxl On the Lowest Optical Excitations in Molecular Crystals: Bound Excitons versus Free Electron-Hole Pairs in Anthracene Phys. Rev. Lett. (in print). | |
| [G11] | C. Ambrosch-Draxl and J. O. Sofo Linear optical properties of solids within the full-potential linearized augmented planewave method submitted to Phys. Rev. B | |
| [G12] | K. Glantschnig and C. Ambrosch-Draxl Linear optical properties of fcc metals within the linearized augmented planewave method submitted to Phys. Rev. B | |
| [G13] | C. Koitzsch, J. Hayoz, M. Bovet, F. Clerc, L. Despont, C. Ambrosch-Draxl,
and P. Aebi Fermi Surface Topology of Rare Earth Dihydrides submitted to Phys. Rev. B | |
| [G14] | S. Sharma, J. K. Dewhurst, and C. Ambrosch-Draxl Lithiation of InSb and Cu2Sb: a theoretical investigation submitted to Phys. Rev. B | |
| [G15] | J. Spitaler, E. Ya. Sherman, H.-G. Evertz, and C. Ambrosch-Draxl
Optical properties, lattice dynamics, and Raman scattering of vanadium ladder compounds (in preparation) | |
| [G16] | K. Hummer and C. Ambrosch-Draxl Exciton Binding Energies of Polyacenes: their Dependence on the Molecular Size (in preparation) | |
| [A1] | R. Laskowski, G.K.H. Madsen, P. Blaha, K. Schwarz, Magnetic structure and field gradients of uranium dioxide, an ab-initio study, submitted to Phys. Rev. B (Rapid Comm.) | |
| [A2] | N.E. Christensen, I. Gorczyca, A. Svane, N. Gonzalez Szwacki, and P.
Boguslawski, Theoretical Studies of Semiconductors, with and without Defects, under Pressure, phys. stat. sol. (b) 235, 374 (2003). | |
| [A3] | N. Gonzalez Szwacki, P. Boguslawski, I. Gorczyca, N.E. Christensen, and A.
Svane, Electronic structure and optical properties of GaAs1-xNx and Ga1-xBxAs alloys, Acta Phys. Polon. A 102, 633 (2002). | |
| [A4] | H.P. Gunnlaugsson, G. Weyer, N.E. Christensen, M. Dietrich, M. Fanciulli,
K. Bharuth-Ram, R. Sielemann, A. Svane, and the ISOLDE Collaboration, On the kinetics of the formation of interstitial Fe-vacancy pairs in silicon at high temperatures, Physica B 340, 532 (2003). | |
| [A5] | H. Teisseyre, I. Gorczyca, N.E. Christensen, A. Svane, F.B. Naranjo, and E.
Calleja, Pressure behavior of beryllium acceptor level in gallium nitride, to be submitted to Appl. Phys. Lett. | |
| [L1] | Y.-M. Niquet, M. Fuchs, and X. Gonze, Comment on Investigation of the correlation potential from Kohn-Sham perturbation theory Phys. Rev. Lett. 99, 219301 (2003). | |
| [L2] | Y.-M. Niquet, M. Fuchs, and X. Gonze, Asymptotic behaviour of the exchange-correlation potentials from the linear-response Sham- Schlüter equation J. Chem. Phys. 118, 9504-9518 (2003). | |
| [L3] | Y.-M. Niquet, M. Fuchs, and X. Gonze, Exchange-correlation potentials in the adiabatic connection fluctuation-dissipation framework Phys. Rev. A 68, 032507 (2003). | |
| [L4] | X. Gonze and F. Finocchi Pseudopotentials Plane Waves - Projector Augmented Waves : a primer Phys. Scripta (in print). | |
| [L5] | Y.-M. Niquet, M. Fuchs, and X. Gonze Avoiding asymptotic divergence of the potential from orbital- and energy-dependent exchange-correlation potentials, submitted to International J. of Quantum Chem. | |
| [B1] | H. Appel, E.K.U. Gross, and K. Burke, Excitations in time-dependent density functional theory, Phys. Rev. Lett. 90, 043005 (2003). | |
| [B2] | M.A.L. Marques and E. K. U. Gross, Time-dependent density functional theory, in: "A Primer in Density Functional Theory", edited by C. Fiolhais, F. Nogueira, M. Marques, p. 144 - 184. Springer Lecture Notes in Physics, vol. 620 (2003). | |
| [B3] | T. Burnus, M. A. L. Marques, and E. K. U. Gross, Bonds in motion: The time-dependent electron localization function, submitted to in Phys. Rev. A. | |
| [B4] | R.J. Magyar, A. Fleszar, and E.K.U. Gross, Exact-exchange density functional calculations for noble-gas solids, Phys. Rev. B 69, 045111 (2004). | |
| [B5] | R.J. Magyar, A. Fleszar, and E.K.U. Gross, Exact-exchange density-functional calculations for ionic insulators, in preparation. | |
| [B6] | T. Kreibich, R. van Leeuwen, and E.K.U. Gross, Time-dependent variational approach to molecules in strong laser fields, Chemical Physics (in print). | |
| [B7] | C. Heske, D. Eich, O. Fuchs, U. Groh, L. Weinhardt, R. Fink, E. Umbach, A.
Fleszar, W. Hanke, and E.K.U. Gross, Resonant inelastic soft X-ray scattering of Be chalcogenides, Submitted to Phys. Rev. Lett. | |
| [B8] | M.A.L. Marques and E.K.U. Gross, Time-dependent density-functional theory. Annual Reviews of Physical Chemistry 55, (2004). | |
| [B9] | A. Scherz, E.K.U. Gross, H. Wende, C. Sorg, and K. Baberschke, Correlation contributions in X-ray absorption spectroscopy of 3d transition metals from TDDFT: Experiment and theory, submitted to Phys. Rev. Lett. | |
| [B10] | M.A.L. Marques, H. E. Troiani, M. Miki-Yoshida, M. Jose Yacaman, and A.
Rubio, On the breaking of carbon nanotubes under tension, submitted to Nanolett. | |
| [B11] | A. Castro, M.A.L. Marques, J. A. Alonso, G.F. Bertsch, and A.
Rubio, Excited-state dynamics in time-dependent density-functional theory: high-field molecular dissociation and harmonic generation. Eur. Phys. J. D 28, 211 (2004). | |
| [B12] | T. Kreibich, N.I. Gidopoulos, R. van Leeuwen, and E.K.U.
Gross, Towards time-dependent density-functional theory for molecules in strong laser pulses. Progr. Theor. Chem. Phys. 14, 69 (2003). | |
| [B13] | C.A. Rozzi, D. Varsano, M.A.L. Marques, A. Castro, E.K.U. Gross, and A.
Rubio, Exact cut-off for supercell solutions of Poissons equation, (in preparation). | |
| [B14] | A. Zacarias and E.K.U. Gross, Current-voltage characteristics of chrysazin: Towards optical switches on the molecular scale, (in preparation). | |
| [B15] | N.N. Lathiotakis, M.A.L. Marques, M. Wierzbowska, and E.K.U.
Gross, Density functional theory for superconductors, Int. J. Quant. Chem. (in print). | |
| [K1] | N. N. Dadoenkova, T. Andersen, W. Hübner, Nonlinear surface magneto-optics of ferromagnetic Ni/Cu(001) from first principles, Appl. Phys. B 74, 705-709 (2002). | |
| [K2] | Y. Pavlyukh and W. Hübner, Electron dynamics in Na9+ and Pt3 clusters from time-dependent Hartree-Fock theory, Eur. Phys. J. D 21, 239-246 (2002). | |
| [K3] | K. Satitkovitchai, Y. Pavlyukh, and W. Hübner, Ab initio embedded cluster study of optical second harmonic generation below the gap of a NiO(001) surface, Phys. Rev. B 67, 165413(9) (2003). | |
| [K4] | R. Gómez Abal und W. Hübner, The role of spin-orbit coupling in optically induced ultrafast magnetic dynamics, J. Phys. Cond. Mat.15, 709 (2003). | |
| [K5] | X. Qian and W. Hübner, Symmetry and substrate effects on magnetic interactions from first principles: a comparison between Fe/W(100) and Fe/W(110), Phys. Rev. B 67, 184414(7) (2003). | |
| [K6] | X. Qian and W. Hübner, Crystal-field effect on magnetic moment and exchange coupling for Fe/W(100) and Fe/W(110), Mat. Res. Soc. Symp. Proc. 746, 43 (2003). | |
| [U1] | R. Ahuja, H. Arwin, A. F. da Silva, C. Persson, J. M. Osorio-Guillen, J.
S. Almeida, C. M. Araujo, E. Veje, N. Veissid, C.Y. An, I. Pepe, and B.
Johansson, Electronic And Optical Properties Of Lead Iodide, J. Appl. Phys. 92, 7219 (2002). | |
| [U2] | R. Ahuja, C. Persson, A. Ferreira Da Silva and B. Johansson, Optical properties of SiGe alloys, J. Appl. Phys. 93, 3832 (2003). | |
| [U3] | T. Andersen and R. Ahuja, Linear and nonlinear semiclassical optics beyond the electric dipole approximation, Physica Scripta T (in print). | |
| [U4] | M. Stromme, R. Ahuja and G.A. Niklasson, A new probe of the electronic structure of Amorphous materials, submitted to Phys. Rev. Lett. | |
| [U5] | P. Sharma, A. Gupta, K. V. Rao, F.J. Owens, R.Sharma,
R. Ahuja, J.M.Osorio Guillen, B.Johansson and G.A. Gehring, Ferromagnetism above room temperature in bulk and transparent thin films of Mn-doped ZnO, Nature Materials 2, 673 (2003). | |
| [U6] | M. Magnuson, J.P. Palmquist, M. Mattesini, Sa Li, R. Ahuja J. Emmerlich, O.
Wilelmsson, O. Eriksson, P. Eklund, H. Hogberg, L. Hultman and U.
Jansson, Electronic structure of the MAX-phases Ti3AC (A=Al,Si,Ge) investigated by soft x-ray absorption and emission spectroscopies submitted to Phys. Rev. B. | |
| [U7] | A. Ferreria, I. Pepe, J. Almeida, C. Moyses, C. Persson, R. Ahuja, B.
Johansson, and J.H. Guo, Optical properties of Oxide compounds PbO, SnO2 and TiO2 Physica Scripta T (in print). | |
| [M1] | S. Monastra, F. Manghi, C. A. Rozzi, C. Arcangeli, E. Wetli, H. J. Neff, T.
Greber, and J. Osterwalder, Quenching of majority-channel quasiparticle excitations in cobalt, Phys. Rev. Lett. 88, 236402 (2002). | |
| [M2] | A. Ruini, M. J. Caldas, G. Bussi, A. Ferretti, B. M. Silva, G. Goldoni, and
E. Molinari, Optical properties of organic materials: from single molecules to solid state, in "Radiation-Matter Interaction in Confined Systems", edited by L.C. Andreani, G. Benedek, and E. Molinari, S.I.F. Bologna, (2002). | |
| [M3] | A. Ferretti, A. Ruini, E. Molinari, and M. J. Caldas, Electronic properties of polymer crystals: the effect of interchain interaction, Phys. Rev. Lett. 90, 086401 (2003). | |
| [M4] | A. Ruini, M. J. Caldas, G. Bussi, and E. Molinari, Solid state effects on exciton states and optical properties of PPV, Phys. Rev. Lett. 88, 206403 (2002). | |
| [M5] | S. Monastra, F. Manghi, C.A. Rozzi, and C. Arcangeli, E. Wetli, H.J.
Neff, T. Greber, and J. Osterwalder, Quenching of Majority-Channel Quasiparticle Excitations in Cobalt, Phys. Rev. Lett. 88, 236402 (2002). | |
| [M6] | A. Ruini, M. J. Caldas, G. Bussi, A. Ferretti, G. Goldoni and E.
Molinari, Optical properties of organic materials: from single molecules to solid state, in "Radiation-Matter Intraction in Confined Systems", edited by L.C. Andreani, G. Benedek, and E. Molinari, Societa` Italiana di Fisica, Bologna (2002), p.155. | |
| [M7] | A. Ferretti, A. Ruini, M. J. Caldas, and E. Molinari, Transport properties in polymer crystals: the effect of interchain interaction, Phys. Rev. Lett. 90, 086401 (2003). | |
| [M8] | F. Troiani, Tunneling and Electric-Field Effects on Electron-Hole Localization in Artificial Molecules Solid State Commun. 128, 147 (2003), cond-mat/0302081. | |
| [M9] | A. Ruini, G. Bussi, A. Ferretti, M. J. Caldas, and E.
Molinari, Charge transport and radiative recombination in polythiophene crystals: a first-principles study, Synt. Met. 139, 755 (2003). | |
| [M10] | G. Bussi, A. Ferretti, A. Ruini, M. J. Caldas, and E.
Molinari, Optics and transport in conjugated polymer crystals: interchain interaction effects, Advances in Solid State Physics 43, 313 (2003). | |
| [M11] | C. A. Rozzi, F. Manghi, and F. Parmigiani, Ab initio Fermi surface and conduction-band calculations in oxygen-reduced MoO3, Phys. Rev. B 68, 075106 (2003). | |
| [M12] | A. Ruini, Ab initio optical absorption in conjugated polymers: the role of dimensionality, Physica Scripta T (in print). | |
| [M13] | A. Ruini, A. Ferretti, G. Bussi, E. Molinari, and M. J.
Caldas, Relationship between structural and optoelectronic properties in semiconducting polymers, Semic. Sci. Techn. (in print). | |
| [M14] | G. Bussi, A. Ferretti, A. Ruini, M. J. Caldas, and E.
Molinari, Optics and transport in conjugated polymer crystals: interchain interaction effects, Adv. Solid State Phys. (in print). | |
| [M15] | A. Ruini, G. Bussi, A. Ferretti, M. J. Caldas, and E.
Molinari, Charge transport and radiative recombination in polythiophene crystals: a first-principles study, Synt. Met. (in print). | |
| [M16] | E. Chang, G. Bussi, A. Ruini, and E. Molinari, Excitons in carbon nanotubes: an ab initio symmetry-based approach, submitted to Phys. Rev. Lett. | |
| [M17] | A. Ferretti, A. Ruini, G. Bussi, E. Molinari, and M. J.
Caldas, Ab initio study of transport parameters in polymer crystals, submitted to Phys. Rev. B | |
| [M18] | J. Ren, M. Canonico, J. Menendez, G. Bussi, and E. Molinari, Quantum interferences in the Raman cross section for the radial breathing mode in metallic carbon nanotubes, (in preparation). |