@article{13210, abstract = {{In this work, we investigated ternary chalcogenide semiconductors to identify promising p-type transparent conducting materials (TCMs). High-throughput calculations were employed to find the compounds that satisfies our screening criteria. Our screening strategy was based on the size of band gaps, the values of hole effective masses, and p-type dopability. Our search led to the identification of seven promising compounds (IrSbS, Ba2GeSe4, Ba2SiSe4, Ba(BSe3)2, VCu3S4, NbCu3Se4, and CuBS2) as potential TCM candidates. In addition, branch point energy and optical absorption spectra calculations support our findings. Our results open a new direction for the design and development of p-type TCMs.}}, author = {{Kormath Madam Raghupathy, Ramya and Wiebeler, Hendrik and Kühne, Thomas and Felser, Claudia and Mirhosseini, Hossein}}, journal = {{Chemistry of Materials}}, number = {{19}}, pages = {{6794--6800}}, publisher = {{American Chemical Society}}, title = {{{Database screening of ternary chalcogenides for p-type transparent conductors}}}, doi = {{10.1021/acs.chemmater.8b02719}}, volume = {{30}}, year = {{2018}}, } @article{8753, abstract = {{In a wide range of applications it is desirable to optimally control a dynamical system with respect to concurrent, potentially competing goals. This gives rise to a multiobjective optimal control problem where, instead of computing a single optimal solution, the set of optimal compromises, the so-called Pareto set, has to be approximated. When the problem under consideration is described by a partial differential equation (PDE), as is the case for fluid flow, the computational cost rapidly increases and makes its direct treatment infeasible. Reduced order modeling is a very popular method to reduce the computational cost, in particular in a multi query context such as uncertainty quantification, parameter estimation or optimization. In this article, we show how to combine reduced order modeling and multiobjective optimal control techniques in order to efficiently solve multiobjective optimal control problems constrained by PDEs. We consider a global, derivative free optimization method as well as a local, gradient-based approach for which the optimality system is derived in two different ways. The methods are compared with regard to the solution quality as well as the computational effort and they are illustrated using the example of the flow around a cylinder and a backward-facing-step channel flow.}}, author = {{Peitz, Sebastian and Ober-Blöbaum, Sina and Dellnitz, Michael}}, issn = {{0167-8019}}, journal = {{Acta Applicandae Mathematicae}}, number = {{1}}, pages = {{171–199}}, title = {{{Multiobjective Optimal Control Methods for the Navier-Stokes Equations Using Reduced Order Modeling}}}, doi = {{10.1007/s10440-018-0209-7}}, volume = {{161}}, year = {{2018}}, } @inproceedings{4575, author = {{Sprenger, Alexander and Hellebrand, Sybille}}, booktitle = {{2018 IEEE 21st International Symposium on Design and Diagnostics of Electronic Circuits & Systems (DDECS)}}, isbn = {{9781538657546}}, publisher = {{IEEE}}, title = {{{Tuning Stochastic Space Compaction to Faster-than-at-Speed Test}}}, doi = {{10.1109/ddecs.2018.00020}}, year = {{2018}}, } @inproceedings{12899, abstract = {{This contribution presents a speech enhancement system for the CHiME-5 Dinner Party Scenario. The front-end employs multi-channel linear time-variant filtering and achieves its gains without the use of a neural network. We present an adaptation of blind source separation techniques to the CHiME-5 database which we call Guided Source Separation (GSS). Using the baseline acoustic and language model, the combination of Weighted Prediction Error based dereverberation, guided source separation, and beamforming reduces the WER by 10:54% (relative) for the single array track and by 21:12% (relative) on the multiple array track.}}, author = {{Boeddeker, Christoph and Heitkaemper, Jens and Schmalenstroeer, Joerg and Drude, Lukas and Heymann, Jahn and Haeb-Umbach, Reinhold}}, booktitle = {{Proc. CHiME 2018 Workshop on Speech Processing in Everyday Environments, Hyderabad, India}}, title = {{{Front-End Processing for the CHiME-5 Dinner Party Scenario}}}, year = {{2018}}, } @article{10018, author = {{Schmidt, Claudia and Bühler, J. and Heinrich, A.-C. and Allerbeck, J. and Podzimski, R. and Berghoff, Daniel and Meier, Torsten and Schmidt, Wolf Gero and Reichl, C. and Wegscheider, W. and Brida, D. and Leitenstorfer, A.}}, issn = {{2041-1723}}, journal = {{Nature Communications}}, title = {{{Signatures of transient Wannier-Stark localization in bulk gallium arsenide}}}, doi = {{10.1038/s41467-018-05229-x}}, volume = {{9}}, year = {{2018}}, } @article{13286, author = {{Geiger, Zachary A. and Fujiwara, Kurt M. and Singh, Kevin and Senaratne, Ruwan and Rajagopal, Shankari V. and Lipatov, Mikhail and Shimasaki, Toshihiko and Driben, Rodislav and Konotop, Vladimir V. and Meier, Torsten and Weld, David M.}}, issn = {{0031-9007}}, journal = {{Physical Review Letters}}, number = {{21}}, title = {{{Observation and Uses of Position-Space Bloch Oscillations in an Ultracold Gas}}}, doi = {{10.1103/physrevlett.120.213201}}, volume = {{120}}, year = {{2018}}, } @article{13287, author = {{Driben, R. and Konotop, V. V. and Malomed, B. A. and Meier, Torsten and Yulin, A. V.}}, issn = {{2470-0045}}, journal = {{Physical Review E}}, number = {{6}}, title = {{{Nonlinearity-induced localization in a periodically driven semidiscrete system}}}, doi = {{10.1103/physreve.97.062210}}, volume = {{97}}, year = {{2018}}, } @article{13405, author = {{Müller, Patrick and Karhan, Kristof and Krack, Matthias and Gerstmann, Uwe and Schmidt, Wolf Gero and Bauer, Matthias and Kühne, Thomas D.}}, issn = {{0192-8651}}, journal = {{Journal of Computational Chemistry}}, pages = {{712--716}}, title = {{{Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes}}}, doi = {{10.1002/jcc.25641}}, year = {{2018}}, } @article{13406, author = {{Mamiyev, Z. and Lichtenstein, T. and Tegenkamp, C. and Braun, Christian and Schmidt, Wolf Gero and Sanna, S. and Pfnür, H.}}, issn = {{2475-9953}}, journal = {{Physical Review Materials}}, number = {{6}}, title = {{{Plasmon spectroscopy: Robust metallicity of Au wires on Si(557) upon oxidation}}}, doi = {{10.1103/physrevmaterials.2.066002}}, volume = {{2}}, year = {{2018}}, } @article{13403, author = {{Biktagirov, Timur and Schmidt, Wolf Gero and Gerstmann, Uwe and Yavkin, Boris and Orlinskii, Sergei and Baranov, Pavel and Dyakonov, Vladimir and Soltamov, Victor}}, issn = {{2469-9950}}, journal = {{Physical Review B}}, number = {{19}}, title = {{{Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC}}}, doi = {{10.1103/physrevb.98.195204}}, volume = {{98}}, year = {{2018}}, } @article{13404, author = {{Braun, Christian and Gerstmann, Uwe and Schmidt, Wolf Gero}}, issn = {{2469-9950}}, journal = {{Physical Review B}}, number = {{12}}, title = {{{Spin pairing versus spin chains at Si(553)-Au surfaces}}}, doi = {{10.1103/physrevb.98.121402}}, volume = {{98}}, year = {{2018}}, } @inproceedings{1590, abstract = {{We present the submatrix method, a highly parallelizable method for the approximate calculation of inverse p-th roots of large sparse symmetric matrices which are required in different scientific applications. Following the idea of Approximate Computing, we allow imprecision in the final result in order to utilize the sparsity of the input matrix and to allow massively parallel execution. For an n x n matrix, the proposed algorithm allows to distribute the calculations over n nodes with only little communication overhead. The result matrix exhibits the same sparsity pattern as the input matrix, allowing for efficient reuse of allocated data structures. We evaluate the algorithm with respect to the error that it introduces into calculated results, as well as its performance and scalability. We demonstrate that the error is relatively limited for well-conditioned matrices and that results are still valuable for error-resilient applications like preconditioning even for ill-conditioned matrices. We discuss the execution time and scaling of the algorithm on a theoretical level and present a distributed implementation of the algorithm using MPI and OpenMP. We demonstrate the scalability of this implementation by running it on a high-performance compute cluster comprised of 1024 CPU cores, showing a speedup of 665x compared to single-threaded execution.}}, author = {{Lass, Michael and Mohr, Stephan and Wiebeler, Hendrik and Kühne, Thomas and Plessl, Christian}}, booktitle = {{Proc. Platform for Advanced Scientific Computing (PASC) Conference}}, isbn = {{978-1-4503-5891-0/18/07}}, keywords = {{approximate computing, linear algebra, matrix inversion, matrix p-th roots, numeric algorithm, parallel computing}}, location = {{Basel, Switzerland}}, publisher = {{ACM}}, title = {{{A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices}}}, doi = {{10.1145/3218176.3218231}}, year = {{2018}}, } @inproceedings{15952, abstract = {{Arbitrary sampling rate conversion has already received considerable attention in the past, but still lacks an equivalent representation of the effective time-dilation process in the block frequency domain. Good sampling rate converters in the time domain have been known, for instance, in terms of time-varying 'Sinc' or fixed 'Farrow' polynomial filters. The former can deliver nearly exact conversion at high complexity, while the latter has pronounced computational efficiency with limited accuracy. Only recently, it was shown that a composite 'polyphase Farrow' form with high resampling precision can be implemented with quasi-fixed filters that operate at the input sampling rate. We therefore propose to capitalize from that fixed-filter architecture in that we translate the polyphase-Farrow filters into an equivalent FFT-based overlap-save form. Experimental evaluation and comparison with other state-of-the art frequency-domain approaches then proves currently the best price-performance ratio of the proposed algorithm. It is thus an ideal candidate for the new framework of acoustic sensor networks that critically rests upon fast and accurate alignment of autonomous sampling processes.}}, author = {{Schmalenstroeer, Joerg and Chinaev, Aleksej and Enzner, Gerald}}, booktitle = {{Speech Communication; 13th ITG-Symposium}}, issn = {{null}}, pages = {{1--5}}, title = {{{Fast and Accurate Audio Resampling for Acoustic Sensor Networks by Polyphase-Farrow Filters with FFT Realization}}}, year = {{2018}}, } @article{13409, author = {{Biktagirov, Timur and Schmidt, Wolf Gero and Gerstmann, Uwe}}, issn = {{2469-9950}}, journal = {{Physical Review B}}, number = {{11}}, title = {{{Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy}}}, doi = {{10.1103/physrevb.97.115135}}, volume = {{97}}, year = {{2018}}, } @article{13410, author = {{Friedrich, Michael and Schmidt, Wolf Gero and Schindlmayr, Arno and Sanna, Simone}}, issn = {{2475-9953}}, journal = {{Physical Review Materials}}, number = {{1}}, publisher = {{American Physical Society}}, title = {{{Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)]}}}, doi = {{10.1103/PhysRevMaterials.2.019902}}, volume = {{2}}, year = {{2018}}, } @article{13407, abstract = {{

A study of structural evolution upon photoinduced charge transfer in a dicopper complex with biologically relevant sulfur coordination.

}}, author = {{Naumova, Maria and Khakhulin, Dmitry and Rebarz, Mateusz and Rohrmüller, Martin and Dicke, Benjamin and Biednov, Mykola and Britz, Alexander and Espinoza, Shirly and Grimm-Lebsanft, Benjamin and Kloz, Miroslav and Kretzschmar, Norman and Neuba, Adam and Ortmeyer, Jochen and Schoch, Roland and Andreasson, Jakob and Bauer, Matthias and Bressler, Christian and Schmidt, Wolf Gero and Henkel, Gerald and Rübhausen, Michael}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, pages = {{6274--6286}}, title = {{{Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex}}}, doi = {{10.1039/c7cp04880g}}, year = {{2018}}, } @article{13408, author = {{Lichtenstein, T. and Mamiyev, Z. and Braun, C. and Sanna, S. and Schmidt, Wolf Gero and Tegenkamp, C. and Pfnür, H.}}, issn = {{2469-9950}}, journal = {{Physical Review B}}, number = {{16}}, title = {{{Probing quasi-one-dimensional band structures by plasmon spectroscopy}}}, doi = {{10.1103/physrevb.97.165421}}, volume = {{97}}, year = {{2018}}, } @article{13411, author = {{Halbig, B. and Liebhaber, M. and Bass, U. and Geurts, J. and Speiser, E. and Räthel, J. and Chandola, S. and Esser, N. and Krenz, Marvin and Neufeld, Sergej and Schmidt, Wolf Gero and Sanna, S.}}, issn = {{2469-9950}}, journal = {{Physical Review B}}, number = {{3}}, title = {{{Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction}}}, doi = {{10.1103/physrevb.97.035412}}, volume = {{97}}, year = {{2018}}, } @article{13413, author = {{Seino, Kaori and Sanna, Simone and Schmidt, Wolf Gero}}, issn = {{0039-6028}}, journal = {{Surface Science}}, pages = {{101--104}}, title = {{{Temperature stabilizes rough Au/Ge(001) surface reconstructions}}}, doi = {{10.1016/j.susc.2017.10.005}}, volume = {{667}}, year = {{2018}}, } @article{13430, author = {{Lichtenstein, T. and Mamiyev, Z. and Braun, Christian and Sanna, S. and Schmidt, Wolf Gero and Tegenkamp, C. and Pfnür, H.}}, issn = {{2469-9950}}, journal = {{Physical Review B}}, number = {{16}}, title = {{{Probing quasi-one-dimensional band structures by plasmon spectroscopy}}}, doi = {{10.1103/physrevb.97.165421}}, volume = {{97}}, year = {{2018}}, }