@inproceedings{25,
  author       = {{Lass, Michael and Kühne, Thomas and Plessl, Christian}},
  booktitle    = {{Workshop on Approximate Computing (AC)}},
  title        = {{{Using Approximate Computing in Scientific Codes}}},
  year         = {{2016}},
}

@article{10024,
  abstract     = {{The influence of electronic many-body interactions, spin-orbit coupling, and thermal lattice vibrations on the electronic structure of lithium niobate is calculated from first principles. Self-energy calculations in the GW approximation show that the inclusion of self-consistency in the Green function G and the screened Coulomb potential W opens the band gap far stronger than found in previous G0W0 calculations but slightly overestimates its actual value due to the neglect of excitonic effects in W. A realistic frozen-lattice band gap of about 5.9 eV is obtained by combining hybrid density functional theory with the QSGW0 scheme. The renormalization of the band gap due to electron-phonon coupling, derived here using molecular dynamics as well as density functional perturbation theory, reduces this value by about 0.5 eV at room temperature. Spin-orbit coupling does not noticeably modify the fundamental gap but gives rise to a Rashba-like spin texture in the conduction band.}},
  author       = {{Riefer, Arthur and Friedrich, Michael and Sanna, Simone and Gerstmann, Uwe and Schindlmayr, Arno and Schmidt, Wolf Gero}},
  issn         = {{2469-9969}},
  journal      = {{Physical Review B}},
  number       = {{7}},
  publisher    = {{American Physical Society}},
  title        = {{{LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects}}},
  doi          = {{10.1103/PhysRevB.93.075205}},
  volume       = {{93}},
  year         = {{2016}},
}

@article{10025,
  abstract     = {{The phonon dispersions of the ferro‐ and paraelectric phase of LiTaO3 are calculated within density‐functional perturbation theory. The longitudinal optical phonon modes are theoretically derived and compared with available experimental data. Our results confirm the recent phonon assignment proposed by Margueron et al. [J. Appl. Phys. 111, 104105 (2012)] on the basis of spectroscopical studies. A comparison with the phonon band structure of the related material LiNbO3 shows minor differences that can be traced to the atomic‐mass difference between Ta and Nb. The presence of phonons with imaginary frequencies for the paraelectric phase suggests that it does not correspond to a minimum energy structure, and is compatible with an order‐disorder type phase transition.}},
  author       = {{Friedrich, Michael and Schindlmayr, Arno and Schmidt, Wolf Gero and Sanna, Simone}},
  issn         = {{1521-3951}},
  journal      = {{Physica Status Solidi B}},
  number       = {{4}},
  pages        = {{683--689}},
  publisher    = {{Wiley-VCH}},
  title        = {{{LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles}}},
  doi          = {{10.1002/pssb.201552576}},
  volume       = {{253}},
  year         = {{2016}},
}

@article{13492,
  author       = {{Tebi, Stefano and Aldahhak, Hazem and Serrano, Giulia and Schöfberger, Wolfgang and Rauls, Eva and Schmidt, Wolf Gero and Koch, Reinhold and Müllegger, Stefan}},
  issn         = {{0957-4484}},
  journal      = {{Nanotechnology}},
  title        = {{{Manipulation resolves non-trivial structure of corrole monolayer on Ag(111)}}},
  doi          = {{10.1088/0957-4484/27/2/025704}},
  volume       = {{27}},
  year         = {{2016}},
}

@article{13476,
  author       = {{Vollmers, Nora Jenny and Müller, Patrick and Hoffmann, Alexander and Herres-Pawlis, Sonja and Rohrmüller, Martin and Schmidt, Wolf Gero and Gerstmann, Uwe and Bauer, Matthias}},
  issn         = {{0020-1669}},
  journal      = {{Inorganic Chemistry}},
  pages        = {{11694--11706}},
  title        = {{{Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State}}},
  doi          = {{10.1021/acs.inorgchem.6b01704}},
  volume       = {{55}},
  year         = {{2016}},
}

@article{13477,
  author       = {{Witte, Matthias and Grimm-Lebsanft, Benjamin and Goos, Arne and Binder, Stephan and Rübhausen, Michael and Bernard, Martin and Neuba, Adam and Gorelsky, Serge and Gerstmann, Uwe and Henkel, Gerald and Schmidt, Wolf Gero and Herres-Pawlis, Sonja}},
  issn         = {{0192-8651}},
  journal      = {{Journal of Computational Chemistry}},
  number       = {{23-24}},
  pages        = {{2181--2192}},
  title        = {{{Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2}}},
  doi          = {{10.1002/jcc.24439}},
  volume       = {{37}},
  year         = {{2016}},
}

@article{13479,
  author       = {{Lücke, Andreas and Ortmann, Frank and Panhans, Michel and Sanna, Simone and Rauls, Eva and Gerstmann, Uwe and Schmidt, Wolf Gero}},
  issn         = {{1520-6106}},
  journal      = {{The Journal of Physical Chemistry B}},
  pages        = {{5572--5580}},
  title        = {{{Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles}}},
  doi          = {{10.1021/acs.jpcb.6b03598}},
  volume       = {{120}},
  year         = {{2016}},
}

@article{13480,
  author       = {{Paulheim, A. and Marquardt, C. and Aldahhak, Hazem and Rauls, E. and Schmidt, Wolf Gero and Sokolowski, M.}},
  issn         = {{1932-7447}},
  journal      = {{The Journal of Physical Chemistry C}},
  pages        = {{11926--11937}},
  title        = {{{Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces}}},
  doi          = {{10.1021/acs.jpcc.6b01956}},
  volume       = {{10}},
  year         = {{2016}},
}

@article{13485,
  author       = {{Sanna, S. and Dues, C. and Schmidt, Wolf Gero and Timmer, F. and Wollschläger, J. and Franz, M. and Appelfeller, S. and Dähne, M.}},
  issn         = {{2469-9950}},
  journal      = {{Physical Review B}},
  number       = {{19}},
  title        = {{{Rare-earth silicide thin films on the Si(111) surface}}},
  doi          = {{10.1103/physrevb.93.195407}},
  volume       = {{93}},
  year         = {{2016}},
}

@article{13487,
  author       = {{Witte, M. and Gerstmann, Uwe and Neuba, Adam and Henkel, G. and Schmidt, Wolf Gero}},
  issn         = {{0192-8651}},
  journal      = {{Journal of Computational Chemistry}},
  pages        = {{1005--1018}},
  title        = {{{Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2}}},
  doi          = {{10.1002/jcc.24289}},
  volume       = {{37}},
  year         = {{2016}},
}

@article{13481,
  author       = {{Jeckelmann, Eric and Sanna, Simone and Schmidt, Wolf Gero and Speiser, Eugen and Esser, Norbert}},
  issn         = {{2469-9950}},
  journal      = {{Physical Review B}},
  number       = {{24}},
  title        = {{{Grand canonical Peierls transition in In/Si(111)}}},
  doi          = {{10.1103/physrevb.93.241407}},
  volume       = {{93}},
  year         = {{2016}},
}

@article{13478,
  author       = {{Speiser, E. and Esser, N. and Wippermann, S. and Schmidt, Wolf Gero}},
  issn         = {{2469-9950}},
  journal      = {{Physical Review B}},
  number       = {{7}},
  title        = {{{Surface vibrational Raman modes of In:Si(111)(4×1)and(8×2)nanowires}}},
  doi          = {{10.1103/physrevb.94.075417}},
  volume       = {{94}},
  year         = {{2016}},
}

@article{13488,
  author       = {{Miccoli, I. and Edler, F. and Pfnür, H. and Appelfeller, S. and Dähne, M. and Holtgrewe, K. and Sanna, S. and Schmidt, Wolf Gero and Tegenkamp, C.}},
  issn         = {{2469-9950}},
  journal      = {{Physical Review B}},
  title        = {{{Atomic size effects studied by transport in single silicide nanowires}}},
  doi          = {{10.1103/physrevb.93.125412}},
  year         = {{2016}},
}

@article{13458,
  author       = {{Liebhaber, M. and Halbig, B. and Bass, U. and Geurts, J. and Neufeld, Sergej and Sanna, S. and Schmidt, Wolf Gero and Speiser, E. and Räthel, J. and Chandola, S. and Esser, N.}},
  issn         = {{2469-9950}},
  journal      = {{Physical Review B}},
  number       = {{23}},
  title        = {{{Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations}}},
  doi          = {{10.1103/physrevb.94.235304}},
  volume       = {{94}},
  year         = {{2016}},
}

@article{13475,
  author       = {{Timmer, F. and Oelke, R. and Dues, C. and Sanna, S. and Schmidt, Wolf Gero and Franz, M. and Appelfeller, S. and Dähne, M. and Wollschläger, J.}},
  issn         = {{2469-9950}},
  journal      = {{Physical Review B}},
  number       = {{20}},
  title        = {{{Strain-induced quasi-one-dimensional rare-earth silicide structures on Si(111)}}},
  doi          = {{10.1103/physrevb.94.205431}},
  volume       = {{94}},
  year         = {{2016}},
}

@article{13910,
  author       = {{Ma, Xuekai and Driben, Rodislav and Malomed, Boris A. and Meier, Torsten and Schumacher, Stefan}},
  issn         = {{2045-2322}},
  journal      = {{Scientific Reports}},
  title        = {{{Two-dimensional symbiotic solitons and vortices in binary condensates with attractive cross-species interaction}}},
  doi          = {{10.1038/srep34847}},
  volume       = {{6}},
  year         = {{2016}},
}

@article{15854,
  author       = {{Lewandowski, Przemyslaw and Lafont, Ombline and Baudin, Emmanuel and Chan, Chris K. P. and Leung, P. T. and Luk, Samuel M. H. and Galopin, Elisabeth and Lemaître, Aristide and Bloch, Jacqueline and Tignon, Jerome and Roussignol, Philippe and Kwong, N. H. and Binder, Rolf and Schumacher, Stefan}},
  issn         = {{2469-9950}},
  journal      = {{Physical Review B}},
  title        = {{{Polarization dependence of nonlinear wave mixing of spinor polaritons in semiconductor microcavities}}},
  doi          = {{10.1103/physrevb.94.045308}},
  year         = {{2016}},
}

@article{15852,
  author       = {{Niemietz, Dominik and Schmutzler, Johannes and Lewandowski, Przemyslaw and Winkler, Karol and Aßmann, Marc and Schumacher, Stefan and Brodbeck, Sebastian and Kamp, Martin and Schneider, Christian and Höfling, Sven and Bayer, Manfred}},
  issn         = {{2469-9950}},
  journal      = {{Physical Review B}},
  title        = {{{Experimental realization of a polariton beam amplifier}}},
  doi          = {{10.1103/physrevb.93.235301}},
  year         = {{2016}},
}

@article{15853,
  author       = {{Yulin, A. V. and Chestnov, I. Yu. and Ma, X. and Schumacher, Stefan and Peschel, U. and Egorov, O. A.}},
  issn         = {{2469-9950}},
  journal      = {{Physical Review B}},
  title        = {{{Dynamics of exciton-polaritons in discrete lattices under incoherent localized pumping}}},
  doi          = {{10.1103/physrevb.94.054312}},
  year         = {{2016}},
}

@article{15856,
  author       = {{Vollbrecht, Joachim and Wiebeler, Christian and Neuba, Adam and Bock, Harald and Schumacher, Stefan and Kitzerow, Heinz-Siegfried}},
  issn         = {{1932-7447}},
  journal      = {{The Journal of Physical Chemistry C}},
  pages        = {{7839--7848}},
  title        = {{{Bay-Extended, Distorted Perylene Esters Showing Visible Luminescence after Ultraviolet Excitation: Photophysical and Electrochemical Analysis}}},
  doi          = {{10.1021/acs.jpcc.6b00954}},
  year         = {{2016}},
}