@inproceedings{3961, abstract = {{Previous experimental measurements and numerical simulations give evidence of strong electric and magnetic field interaction between split-ring resonators in dense arrays. One can expect that such interactions have an influence on the second harmonic generation. We apply the Discontinuous Galerkin Time Domain method and the hydrodynamic Maxwell-Vlasov model to simulate the linear and nonlinear optical response from SRR arrays. The simulations show that dense placement of the constituent building blocks appears not always optimal and collective effects can lead to a significant suppression of the near fields at the fundamental frequency and, consequently, to the decrease of the SHG intensity. We demonstrate also the great role of the symmetry degree of the array layout which results in the variation of the SHG efficiency in range of two orders of magnitude.}}, author = {{Grynko, Yevgen and Meier, Torsten and Linden, Stefan and Niesler, Fabian B. P. and Wegener, Martin and Förstner, Jens}}, booktitle = {{Ultrafast Phenomena and Nanophotonics XVII}}, editor = {{Betz, Markus and Elezzabi, Abdulhakem Y. and Song, Jin-Joo and Tsen, Kong-Thon}}, keywords = {{tet_topic_shg, tet_topic_meta}}, pages = {{86230L--86230L--9}}, publisher = {{SPIE}}, title = {{{Optimal second-harmonic generation in split-ring resonator arrays}}}, doi = {{10.1117/12.2003279}}, volume = {{8623}}, year = {{2013}}, } @article{13517, author = {{Jesser, Anton and Rohrmüller, Martin and Schmidt, Wolf Gero and Herres-Pawlis, Sonja}}, issn = {{0192-8651}}, journal = {{Journal of Computational Chemistry}}, number = {{1-2}}, pages = {{1--17}}, title = {{{Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory†}}}, doi = {{10.1002/jcc.23449}}, volume = {{35}}, year = {{2013}}, } @article{13521, author = {{Sanna, S. and Rode, S. and Hölscher, R. and Klassen, S. and Marutschke, C. and Kobayashi, K. and Yamada, H. and Schmidt, Wolf Gero and Kühnle, A.}}, issn = {{1098-0121}}, journal = {{Physical Review B}}, title = {{{Charge compensation by long-period reconstruction in strongly polar lithium niobate surfaces}}}, doi = {{10.1103/physrevb.88.115422}}, volume = {{88}}, year = {{2013}}, } @article{13523, author = {{Longo, Roberto C. and Cho, Kyeongjae and Schmidt, Wolf Gero and Chabal, Yves J. and Thissen, Peter}}, issn = {{1616-301X}}, journal = {{Advanced Functional Materials}}, pages = {{3471--3477}}, title = {{{Monolayer Doping via Phosphonic Acid Grafting on Silicon: Microscopic Insight from Infrared Spectroscopy and Density Functional Theory Calculations}}}, doi = {{10.1002/adfm.201202808}}, volume = {{23}}, year = {{2013}}, } @article{13522, author = {{Aldahhak, Hazem and Schmidt, Wolf Gero and Rauls, E.}}, issn = {{0039-6028}}, journal = {{Surface Science}}, pages = {{242--248}}, title = {{{Adsorption of PTCDA on NaCl(100) and KCl(100)}}}, doi = {{10.1016/j.susc.2013.08.003}}, volume = {{617}}, year = {{2013}}, } @article{13518, author = {{Frigge, T. and Wall, S. and Krenzer, B. and Wippermann, St. and Sanna, S. and Klasing, F. and Hanisch-Blicharski, A. and Kammler, M. and Schmidt, Wolf Gero and Horn-von Hoegen, M.}}, issn = {{0031-9007}}, journal = {{Physical Review Letters}}, pages = {{149602}}, title = {{{Friggeet al.Reply:}}}, doi = {{10.1103/physrevlett.111.149602}}, volume = {{111}}, year = {{2013}}, } @article{13519, author = {{Riefer, A. and Sanna, S. and Schmidt, Wolf Gero}}, issn = {{0015-0193}}, journal = {{Ferroelectrics}}, pages = {{78--85}}, title = {{{LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations}}}, doi = {{10.1080/00150193.2013.821904}}, volume = {{447}}, year = {{2013}}, } @article{13528, author = {{George, B. M. and Behrends, J. and Schnegg, A. and Schulze, T. F. and Fehr, M. and Korte, L. and Rech, B. and Lips, K. and Rohrmüller, M. and Rauls, E. and Schmidt, Wolf Gero and Gerstmann, Uwe}}, issn = {{0031-9007}}, journal = {{Physical Review Letters}}, number = {{13}}, title = {{{Atomic Structure of Interface States in Silicon Heterojunction Solar Cells}}}, doi = {{10.1103/physrevlett.110.136803}}, volume = {{110}}, year = {{2013}}, } @article{13527, author = {{Rohrmüller, M. and Herres-Pawlis, S. and Witte, M. and Schmidt, Wolf Gero}}, issn = {{0192-8651}}, journal = {{Journal of Computational Chemistry}}, pages = {{1035--1045}}, title = {{{Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory}}}, doi = {{10.1002/jcc.23230}}, volume = {{34}}, year = {{2013}}, } @article{13525, abstract = {{The frequency-dependent dielectric function and the second-order polarizability tensor of ferroelectric LiNbO3 are calculated from first principles. The calculations are based on the electronic structure obtained from density-functional theory. The subsequent application of the GW approximation to account for quasiparticle effects and the solution of the Bethe-Salpeter equation for the stoichiometric material yield a dielectric function that slightly overestimates the absorption onset and the oscillator strength in comparison with experimental measurements. Calculations at the level of the independent-particle approximation indicate that these deficiencies are, at least, partially related to the neglect of intrinsic defects typical for the congruent material. The second-order polarizability calculated within the independent-particle approximation predicts strong nonlinear coefficients for photon energies above 1.5 eV. The comparison with measured data suggests that the inclusion of self-energy effects in the nonlinear optical response leads to a better agreement with experiments. The intrinsic defects of congruent samples reduce the optical nonlinearities, in particular, for the 21 and 31 tensor components, further improving the agreement between experiments and theory.}}, author = {{Riefer, Arthur and Sanna, Simone and Schindlmayr, Arno and Schmidt, Wolf Gero}}, issn = {{1550-235X}}, journal = {{Physical Review B}}, number = {{19}}, publisher = {{American Physical Society}}, title = {{{Optical response of stoichiometric and congruent lithium niobate from first-principles calculations}}}, doi = {{10.1103/PhysRevB.87.195208}}, volume = {{87}}, year = {{2013}}, } @article{13526, author = {{Eberhard, Jens and Stoll, Ion and Brockhinke, Regina and Neumann, Beate and Stammler, Hans-Georg and Riefer, Arthur and Rauls, Eva and Schmidt, Wolf Gero and Mattay, Jochen}}, issn = {{1466-8033}}, journal = {{CrystEngComm}}, number = {{21}}, title = {{{Structural variety of 5-fluoroarene-2-aminopyrimidine in comparison to 2-aminopyrimidine silver(i) coordination polymers: progress report and overview}}}, doi = {{10.1039/c2ce26388b}}, volume = {{15}}, year = {{2013}}, } @article{15867, author = {{Tautz, Raphael and Da Como, Enrico and Wiebeler, Christian and Soavi, Giancarlo and Dumsch, Ines and Fröhlich, Nils and Grancini, Giulia and Allard, Sybille and Scherf, Ullrich and Cerullo, Giulio and Schumacher, Stefan and Feldmann, Jochen}}, issn = {{0002-7863}}, journal = {{Journal of the American Chemical Society}}, pages = {{4282--4290}}, title = {{{Charge Photogeneration in Donor–Acceptor Conjugated Materials: Influence of Excess Excitation Energy and Chain Length}}}, doi = {{10.1021/ja309252a}}, year = {{2013}}, } @article{15866, author = {{Ardizzone, Vincenzo and Lewandowski, Przemyslaw and Luk, M. H. and Tse, Y. C. and Kwong, N. H. and Lücke, Andreas and Abbarchi, Marco and Baudin, Emmanuel and Galopin, Elisabeth and Bloch, Jacqueline and Lemaitre, Aristide and Leung, P. T. and Roussignol, Philippe and Binder, Rolf and Tignon, Jerome and Schumacher, Stefan}}, issn = {{2045-2322}}, journal = {{Scientific Reports}}, title = {{{Formation and control of Turing patterns in a coherent quantum fluid}}}, doi = {{10.1038/srep03016}}, year = {{2013}}, } @article{15868, author = {{Luk, M. H. and Tse, Y. C. and Kwong, N. H. and Leung, P. T. and Lewandowski, Przemyslaw and Binder, R. and Schumacher, Stefan}}, issn = {{1098-0121}}, journal = {{Physical Review B}}, title = {{{Transverse optical instability patterns in semiconductor microcavities: Polariton scattering and low-intensity all-optical switching}}}, doi = {{10.1103/physrevb.87.205307}}, year = {{2013}}, } @article{4353, author = {{Schumacher, Stefan and Zrenner, Artur}}, issn = {{0277-786X}}, journal = {{ULTRAFAST PHENOMENA AND NANOPHOTONICS XVII}}, title = {{{Two-photon physics with quantum-dot biexcitons}}}, doi = {{10.1117/12.2004191}}, year = {{2013}}, } @article{15871, abstract = {{We derive a transparent and easy-to-use analytic expression for the selection rules and the optical dipole matrix elements for carbon nanotubes of arbitrary chirality in the presence of axial magnetic fields using a single-orbital π-electron tight-binding model. From this, we calculate the linear absorption spectrum for arbitrary polarization directions of the incident light, providing insight into all optically allowed transition. We show that the transverse absorption peaks can be selectively excited with circularly polarized light and spectrally resolved in an axial magnetic field.}}, author = {{Liu, Hong and Schumacher, Stefan and Meier, Torsten}}, issn = {{1098-0121}}, journal = {{Physical Review B}}, number = {{3}}, title = {{{Selection rules and linear absorption spectra of carbon nanotubes in axial magnetic fields}}}, doi = {{10.1103/physrevb.88.035429}}, volume = {{88}}, year = {{2013}}, } @article{15870, author = {{Ling, Sanliang and Schumacher, Stefan and Galbraith, Ian and Paterson, Martin J.}}, issn = {{1932-7447}}, journal = {{The Journal of Physical Chemistry C}}, pages = {{6889--6895}}, title = {{{Excited-State Absorption of Conjugated Polymers in the Near-Infrared and Visible: A Computational Study of Oligofluorenes}}}, doi = {{10.1021/jp401359a}}, year = {{2013}}, } @article{13819, author = {{Riefer, A. and Sanna, S. and Schmidt, Wolf Gero}}, issn = {{0015-0193}}, journal = {{Ferroelectrics}}, pages = {{78--85}}, title = {{{LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations}}}, doi = {{10.1080/00150193.2013.821904}}, volume = {{447}}, year = {{2013}}, } @inbook{18475, abstract = {{The frequency-dependent dielectric function and the second-order polarizability tensor of ferroelectric LiNbO3 are calculated from first principles. The calculations are based on the electronic structure obtained from density-functional theory. The subsequent application of the GW approximation to account for quasiparticle effects and the solution of the Bethe–Salpeter equation yield a dielectric function for the stoichiometric material that slightly overestimates the absorption onset and the oscillator strength in comparison with experimental measurements. Calculations at the level of the independent-particle approximation indicate that these deficiencies are at least partially related to the neglect of intrinsic defects typical for the congruent material. The second-order polarizability calculated within the independent-particle approximation predicts strong nonlinear coefficients for photon energies above 1.5 eV. The comparison with measured data suggests that self-energy effects improve the agreement between experiment and theory. The intrinsic defects of congruent samples reduce the optical nonlinearities, in particular for the 21 and 31 tensor components, further improving the agreement with measured data.}}, author = {{Riefer, Arthur and Rohrmüller, Martin and Landmann, Marc and Sanna, Simone and Rauls, Eva and Vollmers, Nora Jenny and Hölscher, Rebecca and Witte, Matthias and Li, Yanlu and Gerstmann, Uwe and Schindlmayr, Arno and Schmidt, Wolf Gero}}, booktitle = {{High Performance Computing in Science and Engineering ‘13}}, editor = {{Nagel, Wolfgang E. and Kröner, Dietmar H. and Resch, Michael M.}}, isbn = {{978-3-319-02164-5}}, pages = {{93--104}}, publisher = {{Springer}}, title = {{{Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations}}}, doi = {{10.1007/978-3-319-02165-2_8}}, year = {{2013}}, } @article{18476, abstract = {{We investigate the band dispersion and relevant electronic properties of rubrene single crystals within the GW approximation. Due to the self-energy correction, the dispersion of the highest occupied molecular orbital (HOMO) band increases by 0.10 eV compared to the dispersion of the Kohn-Sham eigenvalues within the generalized gradient approximation, and the effective hole mass consequently decreases. The resulting value of 0.90 times the electron rest mass along the Γ-Y direction in the Brillouin zone is closer to experimental measurements than that obtained from density-functional theory. The enhanced bandwidth is explained in terms of the intermolecular hybridization of the HOMO(Y) wave function along the stacking direction of the molecules. Overall, our results support the bandlike interpretation of charge-carrier transport in rubrene.}}, author = {{Yanagisawa, Susumu and Morikawa, Yoshitada and Schindlmayr, Arno}}, issn = {{1550-235X}}, journal = {{Physical Review B}}, number = {{11}}, publisher = {{American Physical Society}}, title = {{{HOMO band dispersion of crystalline rubrene: Effects of self-energy corrections within the GW approximation}}}, doi = {{10.1103/PhysRevB.88.115438}}, volume = {{88}}, year = {{2013}}, }