@inproceedings{13157, author = {{Ansotegui, Carlos and Pon, Josep and Sellmann, Meinolf and Tierney, Kevin}}, booktitle = {{AAAI}}, pages = {{765--772}}, title = {{{Reactive Dialectic Search Portfolios for MaxSAT.}}}, year = {{2017}}, } @article{13187, abstract = {{Abstract The reaction of Cu(I) bisguanidine complexes with nitric oxide and the formation of intermediate species were monitored via UV-vis spectroscopy at low temperature, with the occurrence of characteristic absorption bands. The origin of the emerging species and their character were substantiated by electron paramagnetic resonance (EPR) measurements and density functional theory (DFT) studies showing a delocalized {CuNO}11 radical species. Furthermore, this system was transferred to the SuperFocus mixer setup, which allows rapid mixing and the determination of decay constants at ambient temperatures of the thermally sensitive species. However, these experiments demonstrated the limits of these systems, such as the NO saturation in organic solvents and a preferably precise temperature control within the SuperFocus mixer, which should be addressed in the future.}}, author = {{Oppermann, Alexander and Laurini, Larissa and Etscheidt, Fabian and Hollmann, Katharina and Strassl, Florian and Hoffmann, Alexander and Schurr, Daniela and Dittmeyer, Roland and Rinke, Günter and Herres-Pawlis, Sonja}}, journal = {{Chemical Engineering \& Technology}}, keywords = {{Copper guanidine complexes, Nitric oxide, SuperFocus mixer}}, number = {{8}}, pages = {{1475--1483}}, title = {{{Detection of Copper Bisguanidine NO Adducts by UV-vis Spectroscopy and a SuperFocus Mixer}}}, doi = {{10.1002/ceat.201600691}}, volume = {{40}}, year = {{2017}}, } @article{13200, author = {{Gruzberg, Ilya and Klümper, Andreas and Nuding, Win and Sedrakyan, Ara}}, journal = {{Phys. Rev. B}}, pages = {{125414}}, publisher = {{American Physical Society}}, title = {{{Geometrically Disordered Network Models, Quenched Quantum Gravity, and Critical Behavior at Quantum Hall Plateau Transitions}}}, doi = {{10.1103/PhysRevB.95.125414}}, volume = {{95}}, year = {{2017}}, } @article{13238, abstract = {{A numerically efficient yet highly accurate implementation of the crystal orbital Hamilton population (COHP) scheme for plane-wave calculations is presented. It is based on the projector-augmented wave (PAW) formalism in combination with norm-conserving pseudopotentials and allows to extract chemical interactions between atoms from band-structure calculations even for large and complex systems. The potential of the present COHP implementation is demonstrated by an in-depth analysis of the intensively investigated metal-insulator transition in atomic-scale indium wires self-assembled on the Si(111) surface. Thereby bond formation between In atoms of adjacent zigzag chains is found to be instrumental for the phase change. © 2017 Wiley Periodicals, Inc.}}, author = {{Lücke, Andreas and Gerstmann, Uwe and Kühne, Thomas D. and Schmidt, Wolf G.}}, journal = {{Journal of Computational Chemistry}}, keywords = {{density functional theory, bonding, crystal orbital Hamilton population, indium nanowires, phase transition}}, number = {{26}}, pages = {{2276--2282}}, title = {{{Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition}}}, doi = {{10.1002/jcc.24878}}, volume = {{38}}, year = {{2017}}, } @article{13239, author = {{Azadi, Sam and Kühne, Thomas D.}}, journal = {{The Journal of Chemical Physics}}, number = {{8}}, pages = {{084503}}, title = {{{High-pressure hydrogen sulfide by diffusion quantum Monte Carlo}}}, doi = {{10.1063/1.4976836}}, volume = {{146}}, year = {{2017}}, } @article{13242, abstract = {{Initial state-selected reaction probabilities for the H+CH4→H2+CH3 reaction on a recently developed potential energy surface which employs neutral network fitting based on permutational invariant polynomials are reported. The quantum dynamics calculations use the quantum transition state concept and the multi-layer multi-configurational time-dependent Hartree approach and study the reaction process in full-dimensionality for vanishing total angular momentum. A detailed comparison with previous results obtained on other high-level potential energy surfaces is given. The connection between the level of quantum state resolution and the sensitivity of the results on differences in the potential energy surfaces is highlighted. Employing a decomposition of the total reactivity into contributions of the different vibrational states of the activated complex, it is found that differences between the potential energy surfaces are mainly related to the umbrella motion of the methyl group.}}, author = {{Ellerbrock, Roman and Manthe, Uwe}}, issn = {{0301-0104}}, journal = {{Chemical Physics}}, pages = {{106 -- 112}}, title = {{{H+CH4→H2+CH3 Initial State-Selected Reaction Probabilities on Different Potential Energy Surfaces}}}, doi = {{https://doi.org/10.1016/j.chemphys.2016.08.032}}, volume = {{482}}, year = {{2017}}, } @article{13276, author = {{Rutkai, Gábor and Köster, Andreas and Guevara-Carrion, Gabriela and Janzen, Tatjana and Schappals, Michael and Glass, Colin W. and Bernreuther, Martin and Wafai, Amer and Stephan, Simon and Kohns, Maximilian and Reiser, Steffen and Deublein, Stephan and Horsch, Martin and Hasse, Hans and Vrabec, Jadran}}, issn = {{0010-4655}}, journal = {{Computer Physics Communications}}, pages = {{343--351}}, title = {{{ms2: A Molecular Simulation Tool for Thermodynamic Properties, Release 3.0}}}, doi = {{10.1016/j.cpc.2017.07.025}}, volume = {{221}}, year = {{2017}}, } @article{13277, author = {{Köster, Andreas and Mausbach, Peter and Vrabec, Jadran}}, journal = {{The Journal of Chemical Physics}}, number = {{14}}, pages = {{144502}}, title = {{{Premelting, Solid-Fluid Equilibria, and Thermodynamic Properties in the High Density Region Based on the Lennard-Jones Potential}}}, doi = {{10.1063/1.4990667}}, volume = {{147}}, year = {{2017}}, } @article{13278, author = {{Fingerhut, Robin and Chen, Wei-Lin and Schedemann, Andre and Cordes, Wilfried and Rarey, Jürgen and Hsieh, Chieh-Ming and Vrabec, Jadran and Lin, Shiang-Tai}}, journal = {{Industrial & Engineering Chemistry Research}}, number = {{35}}, pages = {{9868--9884}}, title = {{{Comprehensive Assessment of COSMO-SAC Models for Predictions of Fluid-Phase Equilibria}}}, doi = {{10.1021/acs.iecr.7b01360}}, volume = {{56}}, year = {{2017}}, } @article{13279, author = {{Schappals, Michael and Mecklenfeld, Andreas and Kröger, Leif and Botan, Vitalie and Köster, Andreas and Stephan, Simon and García, Edder J. and Rutkai, Gabor and Raabe, Gabriele and Klein, Peter and Leonhard, Kai and Glass, Colin W. and Lenhard, Johannes and Vrabec, Jadran and Hasse, Hans}}, journal = {{Journal of Chemical Theory and Computation}}, number = {{9}}, pages = {{4270--4280}}, title = {{{Round Robin Study: Molecular Simulation of Thermodynamic Properties from Models with Internal Degrees of Freedom}}}, doi = {{10.1021/acs.jctc.7b00489}}, volume = {{13}}, year = {{2017}}, } @article{13280, author = {{Muñoz-Muñoz, Y. Mauricio and Hsieh, Chieh-Ming and Vrabec, Jadran}}, journal = {{The Journal of Physical Chemistry B}}, number = {{21}}, pages = {{5374--5384}}, title = {{{Understanding the Differing Fluid Phase Behavior of Cyclohexane + Benzene and Their Hydroxylated or Aminated Forms}}}, doi = {{10.1021/acs.jpcb.7b02494}}, volume = {{121}}, year = {{2017}}, } @article{13281, author = {{Rutkai, Gábor and Thol, Monika and Span, Roland and Vrabec, Jadran}}, journal = {{Molecular Physics}}, number = {{9-12}}, pages = {{1104--1121}}, publisher = {{Taylor & Francis}}, title = {{{How Well Does the Lennard-Jones Potential Represent the Thermodynamic Properties of Noble Gases?}}}, doi = {{10.1080/00268976.2016.1246760}}, volume = {{115}}, year = {{2017}}, } @article{13290, author = {{Bouldi, N. and Vollmers, N. J. and Delpy-Laplanche, C. G. and Joly, Y. and Juhin, A. and Sainctavit, Ph. and Brouder, Ch. and Calandra, M. and Paulatto, L. and Mauri, F. and Gerstmann, Uwe}}, journal = {{Physical Review B}}, number = {{8}}, pages = {{085123}}, publisher = {{American Physical Society}}, title = {{{X-Ray Magnetic and Natural Circular Dichroism from First Principles: Calculation of K- and L1-Edge Spectra}}}, doi = {{10.1103/physrevb.96.085123}}, volume = {{96}}, year = {{2017}}, } @article{10020, author = {{Landmann, M. and Rauls, E. and Schmidt, Wolf Gero}}, issn = {{2469-9950}}, journal = {{Physical Review B}}, title = {{{Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites}}}, doi = {{10.1103/physrevb.95.155310}}, year = {{2017}}, } @inproceedings{13334, author = {{Podzimski, Reinold and Duc, Huynh Thanh and Meier, Torsten}}, booktitle = {{Ultrafast Phenomena and Nanophotonics XXI}}, editor = {{Betz, Markus and Elezzabi, Abdulhakem Y.}}, publisher = {{SPIE}}, title = {{{A microscopic approach to ultrafast near band gap photocurrents in bulk semiconductors}}}, doi = {{10.1117/12.2250299}}, volume = {{10102}}, year = {{2017}}, } @article{13288, author = {{Driben, R. and Konotop, V. V. and Meier, Torsten and Yulin, A. V.}}, issn = {{2045-2322}}, journal = {{Scientific Reports}}, number = {{1}}, title = {{{Bloch oscillations sustained by nonlinearity}}}, doi = {{10.1038/s41598-017-03400-w}}, volume = {{7}}, year = {{2017}}, } @article{16317, author = {{Zimmer, Peter and Burkhardt, Lukas and Friedrich, Aleksej and Steube, Jakob and Neuba, Adam and Schepper, Rahel and Müller, Patrick and Flörke, Ulrich and Huber, Marina and Lochbrunner, Stefan and Bauer, Matthias}}, issn = {{0020-1669}}, journal = {{Inorganic Chemistry}}, pages = {{360--373}}, title = {{{The Connection between NHC Ligand Count and Photophysical Properties in Fe(II) Photosensitizers: An Experimental Study}}}, doi = {{10.1021/acs.inorgchem.7b02624}}, year = {{2017}}, } @article{18, abstract = {{Branch and bound (B&B) algorithms structure the search space as a tree and eliminate infeasible solutions early by pruning subtrees that cannot lead to a valid or optimal solution. Custom hardware designs significantly accelerate the execution of these algorithms. In this article, we demonstrate a high-performance B&B implementation on FPGAs. First, we identify general elements of B&B algorithms and describe their implementation as a finite state machine. Then, we introduce workers that autonomously cooperate using work stealing to allow parallel execution and full utilization of the target FPGA. Finally, we explore advantages of instance-specific designs that target a specific problem instance to improve performance. We evaluate our concepts by applying them to a branch and bound problem, the reconstruction of corrupted AES keys obtained from cold-boot attacks. The evaluation shows that our work stealing approach is scalable with the available resources and provides speedups proportional to the number of workers. Instance-specific designs allow us to achieve an overall speedup of 47 × compared to the fastest implementation of AES key reconstruction so far. Finally, we demonstrate how instance-specific designs can be generated just-in-time such that the provided speedups outweigh the additional time required for design synthesis.}}, author = {{Riebler, Heinrich and Lass, Michael and Mittendorf, Robert and Löcke, Thomas and Plessl, Christian}}, issn = {{1936-7406}}, journal = {{ACM Transactions on Reconfigurable Technology and Systems (TRETS)}}, keywords = {{coldboot}}, number = {{3}}, pages = {{24:1--24:23}}, publisher = {{Association for Computing Machinery (ACM)}}, title = {{{Efficient Branch and Bound on FPGAs Using Work Stealing and Instance-Specific Designs}}}, doi = {{10.1145/3053687}}, volume = {{10}}, year = {{2017}}, } @inproceedings{1592, abstract = {{Compared to classical HDL designs, generating FPGA with high-level synthesis from an OpenCL specification promises easier exploration of different design alternatives and, through ready-to-use infrastructure and common abstractions for host and memory interfaces, easier portability between different FPGA families. In this work, we evaluate the extent of this promise. To this end, we present a parameterized FDTD implementation for photonic microcavity simulations. Our design can trade-off different forms of parallelism and works for two independent OpenCL-based FPGA design flows. Hence, we can target FPGAs from different vendors and different FPGA families. We describe how we used pre-processor macros to achieve this flexibility and to work around different shortcomings of the current tools. Choosing the right design configurations, we are able to present two extremely competitive solutions for very different FPGA targets, reaching up to 172 GFLOPS sustained performance. With the portability and flexibility demonstrated, code developers not only avoid vendor lock-in, but can even make best use of real trade-offs between different architectures.}}, author = {{Kenter, Tobias and Förstner, Jens and Plessl, Christian}}, booktitle = {{Proc. Int. Conf. on Field Programmable Logic and Applications (FPL)}}, keywords = {{tet_topic_hpc}}, publisher = {{IEEE}}, title = {{{Flexible FPGA design for FDTD using OpenCL}}}, doi = {{10.23919/FPL.2017.8056844}}, year = {{2017}}, } @article{10023, abstract = {{We perform a comprehensive theoretical study of the structural and electronic properties of potassium niobate (KNbO3) in the cubic, tetragonal, orthorhombic, monoclinic, and rhombohedral phase, based on density-functional theory. The influence of different parametrizations of the exchange-correlation functional on the investigated properties is analyzed in detail, and the results are compared to available experimental data. We argue that the PBEsol and AM05 generalized gradient approximations as well as the RTPSS meta-generalized gradient approximation yield consistently accurate structural data for both the external and internal degrees of freedom and are overall superior to the local-density approximation or other conventional generalized gradient approximations for the structural characterization of KNbO3. Band-structure calculations using a HSE-type hybrid functional further indicate significant near degeneracies of band-edge states in all phases which are expected to be relevant for the optical response of the material.}}, author = {{Schmidt, Falko and Landmann, Marc and Rauls, Eva and Argiolas, Nicola and Sanna, Simone and Schmidt, Wolf Gero and Schindlmayr, Arno}}, issn = {{1687-8442}}, journal = {{Advances in Materials Science and Engineering}}, publisher = {{Hindawi}}, title = {{{Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory}}}, doi = {{10.1155/2017/3981317}}, volume = {{2017}}, year = {{2017}}, }