PC² Publications
2026
Fast Multi-Tau Correlators on FPGA with Context Switching From and to High- Bandwidth Memory
A.R. Tareen, C. Plessl, T. Kenter, in: 2025 International Conference on Field Programmable Technology (ICFPT), IEEE, 2026.
SORCERI: Streaming Overlay Acceleration for Highly Contracted Electron Repulsion Integral Computations in Quantum Chemistry
P. Stachura, X. Wu, C. Plessl, Z. Fang, in: Proceedings of the 2026 ACM/SIGDA International Symposium on Field Programmable Gate Arrays (FPGA ’26), Association for Computing Machinery, New York, NY, USA, 2026, pp. 224–234.
The CP2K Program Package Made Simple
M. Iannuzzi, J. Wilhelm, F. Stein, A. Bussy, H. Elgabarty, D. Golze, A.-S. Hehn, M. Graml, S. Marek, B.S. Gökmen, C. Schran, H. Forbert, R.Z. Khaliullin, A. Kozhevnikov, M. Taillefumier, R. Meli, V.V. Rybkin, M. Brehm, R. Schade, O. Schütt, J.V. Pototschnig, H. Mirhosseini, A. Knüpfer, D. Marx, M. Krack, J. Hutter, T.D. Kühne, The Journal of Physical Chemistry B 130 (2026) 1237–1310.
2025
Adaptive Spectral Block Floating Point for Discontinuous Galerkin Methods
S. Sundriyal, M. Büttner, C. Alt, T. Kenter, V. Aizinger, in: 2025 IEEE High Performance Extreme Computing Conference (HPEC), IEEE, 2025.
Analyzing performance portability for a SYCL implementation of the 2D shallow water equations
M. Büttner, C. Alt, T. Kenter, H. Köstler, C. Plessl, V. Aizinger, The Journal of Supercomputing 81 (2025).
AuroraFlow, an Easy-to-Use, Low-Latency FPGA Communication Solution Demonstrated on Multi-FPGA Neural Network Inference
G. Pape, B. Wintermann, L. Jungemann, M. Lass, M. Meyer, H. Riebler, C. Plessl, in: Proceedings of the 15th International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies, 2025.
Benchmarking semi-empirical quantum chemical methods on liquid water
X. Wu, H. Elgabarty, V. Alizadeh, A. Henao Aristizabal, F. Zysk, C. Plessl, S. Ehlert, J. Hutter, T.D. Kühne, (2025).
Evaluating oneAPI I/O Pipes in a Case Study of Scaling a SYCL Jacobi Solver to multiple FPGAs
C. Alt, C. Plessl, T. Kenter, in: Proceedings of the 13th International Workshop on OpenCL and SYCL, Association for Computing Machinery, New York, NY, USA, 2025.
Evaluating the Strong Scaling Potential of AI Engines for Molecular Dynamics Simulations
M. Bröker, J. Menzel, C. Plessl, in: Proceedings of the 15th International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies, ACM, 2025.
Exploring Electronic States and Ultrafast Electron Dynamics in AlInP Window Layers: The Role of Surface Reconstruction
M.A. Zare Pour, S. Shekarabi, I.A. Ruiz Alvarado, J. Diederich, Y. Gao, A. Paszuk, D.C. Moritz, W. Jaegermann, D. Friedrich, R. van de Krol, W.G. Schmidt, T. Hannappel, Advanced Functional Materials (2025).
Finite-size and relativistic effects onto hyperfine interaction of muonic hydrogen
K.L. Franzke, W.G. Schmidt, U. Gerstmann, Journal of Physics: Conference Series 3027 (2025).
Mg dopants in lithium niobate: Defect models and impact on domain inversion
A. Bocchini, M. Rüsing, L. Bollmers, S. Lengeling, P. Mues, L. Padberg, U. Gerstmann, C. Silberhorn, C. Eigner, W.G. Schmidt, Physical Review Materials 9 (2025).
Microscopic approach to the quantized light-matter interaction in semiconductor nanostructures: Complex coupled dynamics of excitons, biexcitons, and photons
H. Rose, S. Schumacher, T. Meier, Physical Review B 112 (2025).
Microscopic origin of gray tracks in KTiOPO4
A. Bocchini, U. Gerstmann, W.G. Schmidt, Physical Review B 111 (2025).
Numerical solution of nonlinear Schrödinger equation by a hybrid pseudospectral-variational quantum algorithm
N. Köcher, H. Rose, S.S. Bharadwaj, J. Schumacher, S. Schumacher, Scientific Reports 15 (2025).
Optically and remotely controlling localization of exciton-polariton condensates in a potential lattice
Q. Ai, J. Wingenbach, X. Yang, J. Wei, Z. Hatzopoulos, P.G. Savvidis, S. Schumacher, X. Ma, T. Gao, Physical Review Applied 23 (2025).
Otus Supercomputer
S. Ehtesabi, M. Hossain, T. Kenter, A. Krawinkel, L. Ostermann, C. Plessl, H. Riebler, S. Rohde, R. Schade, M. Schwarz, J. Simon, N. Winnwa, A. Wiens, X. Wu, Otus Supercomputer, Paderborn Center for Parallel Computing (PC2), Paderborn, 2025.
PHOENIX – Paderborn highly optimized and energy efficient solver for two-dimensional nonlinear Schrödinger equations with integrated extensions
J. Wingenbach, D. Bauch, X. Ma, R. Schade, C. Plessl, S. Schumacher, Computer Physics Communications 315 (2025).
Phosphonic acid adsorption on α-Bi2O3 surfaces
A. Bocchini, S. Kollmann, U. Gerstmann, W.G. Schmidt, G. Grundmeier, Surface Science 760 (2025).
Quantifying Spin Defect Density in hBN via Raman and Photoluminescence Analysis
A. Patra, P. Konrad, A. Sperlich, T. Biktagirov, W.G. Schmidt, L. Spencer, I. Aharonovich, S. Höfling, V. Dyakonov, Advanced Functional Materials (2025).
Self-assembly of isolated plasmonic dimers with sub-5 nm gaps on a metallic mirror
V. Devaraj, I.A. Ruiz Alvarado, J.-M. Lee, J.-W. Oh, U. Gerstmann, W.G. Schmidt, T. Zentgraf, Nanoscale Horizons 10 (2025) 537–548.
Sensitivity and Topology of Exceptional Rings in Nonlinear Non-Hermitian Planar Optical Microcavities
J. Wingenbach, L. Ares Santos, X. Ma, J. Sperling, S. Schumacher, Arxiv (2025).
Submatrix and GPU-accelerated implementation of density matrix tight-binding
A. Katbashev, R. Schade, M. Laß, M. Müller, S. Grimme, A. Hansen, T. Kühne, The Journal of Chemical Physics 163 (2025).
Theory of Multimode Squeezed Light Generation in Lossy Media
D.A. Kopylov, T. Meier, P.R. Sharapova, Quantum 9 (2025).
Topological defects in semiconducting carbon nanotubes as triplet exciton traps and single-photon emitters
T. Biktagirov, U. Gerstmann, W.G. Schmidt, Nanoscale 17 (2025) 6884–6891.
Towards Efficient Load Balancing BFS on GPUs: One Code for AMD, Intel & Nvidia
K. Olgu, T. Kenter, J. Nunez-Yanez, S. McIntosh-Smith, T. Deakin, in: Proceedings of the SC ’25 Workshops of the International Conference for High Performance Computing, Networking, Storage and Analysis, ACM, 2025.
Tuning polariton vortices in an asymmetric ring potential
Q. Ai, X. Ma, F. Barkhausen, X. Zhai, C. Xing, X. Yang, P. Wang, T. Liu, Y. Zhang, Y. Gu, P. Li, Z. Li, Z. Hatzopoulos, P.G. Savvidis, S. Schumacher, T. Gao, Applied Physics Letters 127 (2025).
Ultrafast Electron Dynamics at the Water‐Modified InP(100) Surface
J. Diederich, A. Paszuk, I.A. Ruiz Alvarado, M. Krenz, M.A. Zare Pour, D.S. Babu, J. Velazquez Rojas, C. Höhn, Y. Gao, K. Schwarzburg, D. Ostheimer, R. Eichberger, W.G. Schmidt, T. Hannappel, R. van de Krol, D. Friedrich, Advanced Materials Interfaces 12 (2025).
2024
A Computation of the Ninth Dedekind Number Using FPGA Supercomputing
L. Van Hirtum, P. De Causmaecker, J. Goemaere, T. Kenter, H. Riebler, M. Lass, C. Plessl, ACM Transactions on Reconfigurable Technology and Systems 17 (2024) 1–28.
Analyzing High-Order Harmonic Generation in Solids Based on Semi-Classical Recollision Models
H. Zhang, R. Zuo, S. Yang, A. Trautmann, X. Song, T. Meier, W. Yang, in: High-Order Harmonic Generation in Solids, WORLD SCIENTIFIC, 2024.
Atomic wires on substrates: Physics between one and two dimensions
H. Pfnür, C. Tegenkamp, S. Sanna, E. Jeckelmann, M. Horn-von Hoegen, U. Bovensiepen, N. Esser, W.G. Schmidt, M. Dähne, S. Wippermann, F. Bechstedt, M. Bode, R. Claessen, R. Ernstorfer, C. Hogan, M. Ligges, A. Pucci, J. Schäfer, E. Speiser, M. Wolf, J. Wollschläger, Surface Science Reports 79 (2024).
Band alignment at InP/TiO2 interfaces from density-functional theory
I.A. Ruiz Alvarado, C. Dreßler, W.G. Schmidt, Journal of Physics: Condensed Matter 37 (2024).
Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations
M. Lass, T. Kenter, C. Plessl, M. Brehm, Entropy 26 (2024).
Charge transfer in superbase n-type doping of PCBM induced by deprotonation
C.-D. Dong, F. Bauch, Y. Hu, S. Schumacher, Physical Chemistry Chemical Physics 26 (2024) 4194–4199.
Defect-Assisted Exciton Transfer across the Tetracene-Si(111):H Interface
M. Krenz, U. Gerstmann, W.G. Schmidt, Physical Review Letters 132 (2024).
DFT‐Assisted Investigation of the Electric Field and Charge Density Distribution of Pristine and Defective 2D WSe2 by Differential Phase Contrast Imaging
M. Groll, J. Bürger, I. Caltzidis, K.D. Jöns, W.G. Schmidt, U. Gerstmann, J.K.N. Lindner, Small (2024).
Dynamics of Electron–Hole Coulomb Attractive Energy and Dipole Moment of Hot Excitons in Donor–Acceptor Polymers
F. Bauch, C.-D. Dong, S. Schumacher, The Journal of Physical Chemistry C 128 (2024) 3525–3532.
Enabling Performance Portability for Shallow Water Equations on CPUs, GPUs, and FPGAs with SYCL
M. Büttner, C. Alt, T. Kenter, H. Köstler, C. Plessl, V. Aizinger, in: Proceedings of the Platform for Advanced Scientific Computing Conference (PASC), ACM, 2024.
Floquet dynamics of ultracold atoms in optical lattices with a parametrically modulated trapping potential
U. Ali, M. Holthaus, T. Meier, New Journal of Physics 26 (2024).
Floquet dynamics of ultracold atoms in optical lattices with a parametrically modulated trapping potential
T. Meier, U. Ali, M. Holthaus, Floquet Dynamics of Ultracold Atoms in Optical Lattices with a Parametrically Modulated Trapping Potential, LibreCat University, 2024.
High-Order Harmonic Generation in Semiconductors with Excitonic Effects
M. Reichelt, R. Zuo, X. Song, W. Yang, T. Meier, in: High-Order Harmonic Generation in Solids, WORLD SCIENTIFIC, 2024.
HiHiSpMV: Sparse Matrix Vector Multiplication with Hierarchical Row Reductions on FPGAs with High Bandwidth Memory
A.R. Tareen, M. Meyer, C. Plessl, T. Kenter, in: 2024 IEEE 32nd Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM), IEEE, 2024.
Manipulating spectral topology and exceptional points by nonlinearity in non-Hermitian polariton systems
J. Wingenbach, S. Schumacher, X. Ma, Physical Review Research 6 (2024).
Noctua 2 Supercomputer
C. Bauer, T. Kenter, M. Lass, L. Mazur, M. Meyer, H. Nitsche, H. Riebler, R. Schade, M. Schwarz, N. Winnwa, A. Wiens, X. Wu, C. Plessl, J. Simon, Journal of Large-Scale Research Facilities 9 (2024).
Optical Stark effect in type-II semiconductor heterostructures
F. Schäfer, A. Trautmann, C. Ngo, J.T. Steiner, C. Fuchs, K. Volz, F. Dobener, M. Stein, T. Meier, S. Chatterjee, Physical Review B 109 (2024).
Optimisation and Evaluation of Breadth First Search with oneAPI/SYCL on Intel FPGAs: from Describing Algorithms to Describing Architectures
K. Olgu, T. Kenter, J. Nunez-Yanez, S. Mcintosh-Smith, in: Proceedings of the 12th International Workshop on OpenCL and SYCL, ACM, 2024.
Optimizing Communication for Latency Sensitive HPC Applications on up to 48 FPGAs Using ACCL
M. Meyer, T. Kenter, L. Petrica, K. O’Brien, M. Blott, C. Plessl, in: Lecture Notes in Computer Science, Springer Nature Switzerland, Cham, 2024.
Optimizing Communication for Latency Sensitive HPC Applications on up to 48 FPGAs Using ACCL
M. Meyer, T. Kenter, L. Petrica, K. O’Brien, M. Blott, C. Plessl, in: Lecture Notes in Computer Science, Springer Nature Switzerland, Cham, 2024.
Relativistic calculation of the orbital hyperfine splitting in complex microscopic structures
K. Franzke, W.G. Schmidt, U. Gerstmann, Journal of Physics: Conference Series 2701 (2024).
Scalable quantum detector tomography by high-performance computing
T. Schapeler, R. Schade, M. Lass, C. Plessl, T. Bartley, Quantum Science and Technology 10 (2024).
SERI: High-Throughput Streaming Acceleration of Electron Repulsion Integral Computation in Quantum Chemistry using HBM-based FPGAs
P. Stachura, G. Li, X. Wu, C. Plessl, Z. Fang, in: 2024 34th International Conference on Field-Programmable Logic and Applications (FPL), IEEE, 2024, pp. 60–68.
StencilStream: A SYCL-based Stencil Simulation Framework Targeting FPGAs
J.-O. Opdenhövel, C. Alt, C. Plessl, T. Kenter, in: 2024 34th International Conference on Field-Programmable Logic and Applications (FPL), IEEE, 2024.
Substrate Doping and Defect Influence on P-Rich InP(001):H Surface Properties
R. Sciotto, I.A. Ruiz Alvarado, W.G. Schmidt, Surfaces 7 (2024) 79–87.
Swing-up dynamics in quantum emitter cavity systems: Near ideal single photons and entangled photon pairs
N. Heinisch, N. Köcher, D. Bauch, S. Schumacher, Physical Review Research 6 (2024).
Time-bin entanglement in the deterministic generation of linear photonic cluster states
D. Bauch, N. Köcher, N. Heinisch, S. Schumacher, APL Quantum 1 (2024).
Time-bin entanglement in the deterministic generation of linear photonic cluster states
D. Bauch, N. Köcher, N. Heinisch, S. Schumacher, APL Quantum 1 (2024).
Topological edge and corner states in coupled wave lattices in nonlinear polariton condensates
T. Schneider, W. Gao, T. Zentgraf, S. Schumacher, X. Ma, Nanophotonics 13 (2024) 509–518.
Ultrafast Electron Dynamics at the P‐rich Indium Phosphide/TiO2 Interface
J. Diederich, J.V. Rojas, A. Paszuk, M.A.Z. Pour, C. Höhn, I.A. Ruiz Alvarado, K. Schwarzburg, D. Ostheimer, R. Eichberger, W.G. Schmidt, T. Hannappel, R. van de Krol, D. Friedrich, Advanced Functional Materials 34 (2024).
Understanding and Improving Triplet Exciton Transfer in Sensitized Silicon Solar Cells
M. Krenz, S. Sanna, U. Gerstmann, W.G. Schmidt, The Journal of Physical Chemistry C 128 (2024) 17774–17778.
Unraveling Electron Dynamics in p-type Indium Phosphide (100): A Time-Resolved Two-Photon Photoemission Study
J. Diederich, J. Velasquez Rojas, M.A. Zare Pour, I.A. Ruiz Alvarado, A. Paszuk, R. Sciotto, C. Höhn, K. Schwarzburg, D. Ostheimer, R. Eichberger, W.G. Schmidt, T. Hannappel, R. van de Krol, D. Friedrich, Journal of the American Chemical Society 146 (2024) 8949–8960.
2023
(Photo-)electrochemical reactions on semiconductor surfaces, part B: III-V surfaces–atomic and electronic structure
A. Hajduk, M.A. Zare Pour, A. Paszuk, M. Guidat, M. Löw, F. Ullmann, D.C. Moritz, J.P. Hofmann, S. Krischok, E. Runge, W.G. Schmidt, W. Jaegermann, M.M. May, T. Hannappel, in: Encyclopedia of Solid-Liquid Interfaces, Elsevier, 2023.
14N Hyperfine and nuclear interactions of axial and basal NV centers in 4H-SiC: A high frequency (94 GHz) ENDOR study
F.F. Murzakhanov, M.A. Sadovnikova, G.V. Mamin, S.S. Nagalyuk, H.J. von Bardeleben, W.G. Schmidt, T. Biktagirov, U. Gerstmann, V.A. Soltamov, Journal of Applied Physics 134 (2023).
A computation of D(9) using FPGA Supercomputing
L. Van Hirtum, P. De Causmaecker, J. Goemaere, T. Kenter, H. Riebler, M. Lass, C. Plessl, ArXiv:2304.03039 (2023).
Adsorption of Cyclic (Alkyl) (Amino) Carbenes on Monohydride Si(001) Surfaces: Interface Bonding and Electronic Properties
L. Meier, W.G. Schmidt, The Journal of Physical Chemistry C 127 (2023) 1973–1980.
Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics
R. Schade, T. Kenter, H. Elgabarty, M. Lass, T. Kühne, C. Plessl, The International Journal of High Performance Computing Applications (2023).
Compute Centers I: Heterogeneous Execution Environments
T. Hansmeier, T. Kenter, M. Meyer, H. Riebler, M. Platzner, C. Plessl, in: C.-J. Haake, F. Meyer auf der Heide, M. Platzner, H. Wachsmuth, H. Wehrheim (Eds.), On-The-Fly Computing -- Individualized IT-Services in Dynamic Markets, Heinz Nixdorf Institut, Universität Paderborn, Paderborn, 2023, pp. 165–182.
Computing and Compressing Electron Repulsion Integrals on FPGAs
X. Wu, T. Kenter, R. Schade, T. Kühne, C. Plessl, in: 2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM), 2023, pp. 162–173.
Continuous-variable quantum optics and resource theory for ultrafast semiconductor spectroscopy [Invited]
C. Lüders, F. Barkhausen, M. Pukrop, E. Rozas, J. Sperling, S. Schumacher, M. Aßmann, Optical Materials Express 13 (2023).
Dynamics-induced charge transfer in semiconducting conjugated polymers
F. Bauch, C.-D. Dong, S. Schumacher, Journal of Materials Chemistry C 11 (2023) 12992–12998.
FPGA Acceleration for HPC Supercapacitor Simulations
C. Prouveur, M. Haefele, T. Kenter, N. Voss, in: Proceedings of the Platform for Advanced Scientific Computing Conference (PASC), ACM, 2023.
Hydrodynamic and Non-hydrodynamic Excitations in Kinetic Theory -- A Numerical Analysis in Scalar Field Theory
S. Ochsenfeld, S. Schlichting, ArXiv:2308.04491 (2023).
Memory Gym: Towards Endless Tasks to Benchmark Memory Capabilities of Agents
M. Pleines, M. Pallasch, F. Zimmer, M. Preuss, ArXiv:2309.17207 (2023).
Multi-FPGA Designs and Scaling of HPC Challenge Benchmarks via MPI and Circuit-Switched Inter-FPGA Networks
M. Meyer, T. Kenter, C. Plessl, ACM Transactions on Reconfigurable Technology and Systems (2023).
Mutation Tree Reconstruction of Tumor Cells on FPGAs Using a Bit-Level Matrix Representation
J.-O. Opdenhövel, C. Plessl, T. Kenter, in: Proceedings of the 13th International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies (HEART), ACM, 2023.
On‐Demand Indistinguishable and Entangled Photons Using Tailored Cavity Designs
D. Bauch, D. Siebert, K.D. Jöns, J. Förstner, S. Schumacher, Advanced Quantum Technologies 7 (2023).
Phase sensitivity of spatially broadband high-gain SU(1,1) interferometers
D. Scharwald, T. Meier, P. Sharapova, Physical Review Research 5 (2023).
Potassium Titanyl Phosphate Material Engineering Boosting Integrated Optical Source Performance
C. Eigner, L. Padberg, V. Quiring, A. Bocchini, M. Santandrea, U. Gerstmann, W.G. Schmidt, C. Silberhorn, in: CLEO 2023, Optica Publishing Group, 2023.
Scalable Multi-FPGA Design of a Discontinuous Galerkin Shallow-Water Model on Unstructured Meshes
J. Faj, T. Kenter, S. Faghih-Naini, C. Plessl, V. Aizinger, in: Proceedings of the Platform for Advanced Scientific Computing Conference (PASC), ACM, 2023.
Shallow Water DG Simulations on FPGAs: Design and Comparison of a Novel Code Generation Pipeline
C. Alt, T. Kenter, S. Faghih-Naini, J. Faj, J.-O. Opdenhövel, C. Plessl, V. Aizinger, J. Hönig, H. Köstler, in: Lecture Notes in Computer Science, Springer Nature Switzerland, Cham, 2023.
SIMULATeQCD: A simple multi-GPU lattice code for QCD calculations
L. Mazur, D. Bollweg, D.A. Clarke, L. Altenkort, O. Kaczmarek, R. Larsen, H.-T. Shu, J. Goswami, P. Scior, H. Sandmeyer, M. Neumann, H. Dick, S. Ali, J. Kim, C. Schmidt, P. Petreczky, S. Mukherjee, Computer Physics Communications (2023).
Strain-Induced Indirect-to-Direct Bandgap Transition, Photoluminescence Enhancement, and Linewidth Reduction in Bilayer MoTe2
Y. Yu, C.-D. Dong, R. Binder, S. Schumacher, C.-Z. Ning, ACS Nano 17 (2023) 4230–4238.
Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles
A. Bocchini, Y. Xie, W.G. Schmidt, U. Gerstmann, Crystals 14 (2023).
Synthesis of new graphene oxide/TiO2 and TiO2/SiO2 nanocomposites and their evaluation as photocatalysts
M. Rosenthal, T. Biktagirov, W.G. Schmidt, R. Wilhelm, Catalysis Science & Technology 13 (2023) 4367–4377.
Viscosity of pure-glue QCD from the lattice
L. Altenkort, A.M. Eller, A. Francis, O. Kaczmarek, L. Mazur, G.D. Moore, H.-T. Shu, Physical Review D 108 (2023).
2022
A density-functional theory study of hole and defect-bound exciton polarons in lithium niobate
F. Schmidt, A.L. Kozub, U. Gerstmann, W.G. Schmidt, A. Schindlmayr, Crystals 12 (2022).
A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges
M. Karp, A. Podobas, T. Kenter, N. Jansson, C. Plessl, P. Schlatter, S. Markidis, in: International Conference on High Performance Computing in Asia-Pacific Region, ACM, 2022.
Bridging HPC Communities through the Julia Programming Language
V. Churavy, W.F. Godoy, C. Bauer, H. Ranocha, M. Schlottke-Lakemper, L. Räss, J. Blaschke, M. Giordano, E. Schnetter, S. Omlin, J.S. Vetter, A. Edelman, (2022).
Bringing Massive Parallelism and Hardware Acceleration to Linear Scaling Density Functional Theory Through Targeted Approximations
M. Lass, Bringing Massive Parallelism and Hardware Acceleration to Linear Scaling Density Functional Theory Through Targeted Approximations, Universität Paderborn, Paderborn, 2022.
CP2K on the road to exascale
T. Kühne, C. Plessl, R. Schade, O. Schütt, ArXiv:2205.14741 (2022).
Dataset for random uniform distributions of 2D circles and 3D spheres.
M. Wojciechowski, Data Brief 43 (2022) 108318.
Early time behavior of spatial and momentum anisotropies in kinetic theory across different Knudsen numbers
N. Borghini, M. Borrell, H. Roch, ArXiv:2201.13294 (2022).
Even anisotropic-flow harmonics are from Venus, odd ones are from Mars
B. Bachmann, N. Borghini, N. Feld, H. Roch, ArXiv:2203.13306 (2022).
In-depth FPGA Accelerator Performance Evaluation with Single Node Benchmarks from the HPC Challenge Benchmark Suite for Intel and Xilinx FPGAs using OpenCL
M. Meyer, T. Kenter, C. Plessl, Journal of Parallel and Distributed Computing (2022).
Lattice QCD noise reduction for bosonic correlators through blocking
L. Altenkort, A.M. Eller, O. Kaczmarek, L. Mazur, G.D. Moore, H.-T. Shu, Physical Review D 105 (2022).
Linearly shifting ferromagnetic resonance response of La0.7Sr0.3MnO3 thin film for body temperature sensors
W. Hou, Y. Yao, Y. Li, B. Peng, K. Shi, Z. Zhou, J. Pan, M. Liu, J. Hu, Frontiers of Materials Science 16 (2022).
Nonlinear down-conversion in a single quantum dot
B. Jonas, D.F. Heinze, E. Schöll, P. Kallert, T. Langer, S. Krehs, A. Widhalm, K. Jöns, D. Reuter, S. Schumacher, A. Zrenner, Nature Communications 13 (2022).
Parallel quantum chemistry on noisy intermediate-scale quantum computers
R. Schade, C. Bauer, K. Tamoev, L. Mazur, C. Plessl, T. Kühne, Phys. Rev. Research 4 (2022) 033160.
Plant mitochondrial RNA editing factors can perform targeted C-to-U editing of nuclear transcripts in human cells
E. Lesch, M.T. Schilling, S. Brenner, Y. Yang, O.J. Gruss, V. Knoop, M. Schallenberg-Rüdinger, Nucleic Acids Research 50 (2022) 9966–9983.
Roadmap on Electronic Structure Codes in the Exascale Era
V. Gavini, S. Baroni, V. Blum, D.R. Bowler, A. Buccheri, J.R. Chelikowsky, S. Das, W. Dawson, P. Delugas, M. Dogan, C. Draxl, G. Galli, L. Genovese, P. Giannozzi, M. Giantomassi, X. Gonze, M. Govoni, A. Gulans, F. Gygi, J.M. Herbert, S. Kokott, T. Kühne, K.-H. Liou, T. Miyazaki, P. Motamarri, A. Nakata, J.E. Pask, C. Plessl, L.E. Ratcliff, R.M. Richard, M. Rossi, R. Schade, M. Scheffler, O. Schütt, P. Suryanarayana, M. Torrent, L. Truflandier, T.L. Windus, Q. Xu, V.W.-Z. Yu, D. Perez, ArXiv:2209.12747 (2022).
Roadmap on Electronic Structure Codes in the Exascale Era
V. Gavini, S. Baroni, V. Blum, D.R. Bowler, A. Buccheri, J.R. Chelikowsky, S. Das, W. Dawson, P. Delugas, M. Dogan, C. Draxl, G. Galli, L. Genovese, P. Giannozzi, M. Giantomassi, X. Gonze, M. Govoni, A. Gulans, F. Gygi, J.M. Herbert, S. Kokott, T. Kühne, K.-H. Liou, T. Miyazaki, P. Motamarri, A. Nakata, J.E. Pask, C. Plessl, L.E. Ratcliff, R.M. Richard, M. Rossi, R. Schade, M. Scheffler, O. Schütt, P. Suryanarayana, M. Torrent, L. Truflandier, T.L. Windus, Q. Xu, V.W.-Z. Yu, D. Perez, ArXiv:2209.12747 (2022).
Stable bipolarons in open quantum systems
M. Moroder, M. Grundner, F. Damanet, U. Schollwöck, S. Mardazad, S. Flannigan, T. Köhler, S. Paeckel, Physical Review B 107, 214310 (2023) (2022).
Statistical analysis of initial state and final state response in heavy-ion collisions
N. Borghini, M. Borrell, N. Feld, H. Roch, S. Schlichting, C. Werthmann, Phys. Rev. C 107 (2023) 034905 (2022).
Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons
A.L. Kozub, U. Gerstmann, W.G. Schmidt, Physica Status Solidi (b) 260 (2022).
Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms
R. Schade, T. Kenter, H. Elgabarty, M. Lass, O. Schütt, A. Lazzaro, H. Pabst, S. Mohr, J. Hutter, T. Kühne, C. Plessl, Parallel Computing 111 (2022).
Two-Colour Spectrally Multimode Integrated SU(1,1) Interferometer
A. Ferreri, P.R. Sharapova, Symmetry 14 (2022).
2021
Adatom mediated adsorption of N‐heterocyclic carbenes on Cu(111) and Au(111)
M. Jain, U. Gerstmann, W.G. Schmidt, H. Aldahhak, Journal of Computational Chemistry 43 (2021) 413–420.
Algorithm-hardware co-design of a discontinuous Galerkin shallow-water model for a dataflow architecture on FPGA
T. Kenter, A. Shambhu, S. Faghih-Naini, V. Aizinger, in: Proceedings of the Platform for Advanced Scientific Computing Conference (PASC), ACM, 2021.
All-Optical Beam Steering Using the Polariton Lighthouse Effect
S.M.H. Luk, H. Vergnet, O. Lafont, P. Lewandowski, N.H. Kwong, E. Galopin, A. Lemaitre, P. Roussignol, J. Tignon, S. Schumacher, R. Binder, E. Baudin, ACS Photonics (2021) 449–454.
Diffusion of the carbon dioxide–ethanol mixture in the extended critical region
R.S. Chatwell, G. Guevara-Carrion, Y. Gaponenko, V. Shevtsova, J. Vrabec, Physical Chemistry Chemical Physics 23 (2021) 3106–3115.
Eigenvalue spectra of QCD and the fate of UA(1) breaking towards the chiral limit
O. Kaczmarek, L. Mazur, S. Sharma, Physical Review D 104 (2021).
Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy
H. Aldahhak, C. Hogan, S. Lindner, S. Appelfeller, H. Eisele, W.G. Schmidt, M. Dähne, U. Gerstmann, M. Franz, Physical Review B 103 (2021) 035303.
Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing
A. Ramaswami, T. Kenter, T. Kühne, C. Plessl, in: Applied Reconfigurable Computing. Architectures, Tools, and Applications, Springer International Publishing, Cham, 2021.
Generating Physically Sound Training Data for Image Recognition of Additively Manufactured Parts
T. Nickchen, S. Heindorf, G. Engels, in: Proceedings of the IEEE/CVF Winter Conference on Applications of Computer Vision, 2021, pp. 1994–2002.
Heavy quark momentum diffusion from the lattice using gradient flow
L. Altenkort, A.M. Eller, O. Kaczmarek, L. Mazur, G.D. Moore, H.-T. Shu, Physical Review D 103 (2021).
High-Performance Spectral Element Methods on Field-Programmable Gate Arrays : Implementation, Evaluation, and Future Projection
M. Karp, A. Podobas, N. Jansson, T. Kenter, C. Plessl, P. Schlatter, S. Markidis, in: 2021 IEEE International Parallel and Distributed Processing Symposium (IPDPS), IEEE, 2021.
High-Performance Spectral Element Methods on Field-Programmable Gate Arrays : Implementation, Evaluation, and Future Projection
M. Karp, A. Podobas, N. Jansson, T. Kenter, C. Plessl, P. Schlatter, S. Markidis, in: 2021 IEEE International Parallel and Distributed Processing Symposium (IPDPS), IEEE, 2021.
HighPerMeshes – A Domain-Specific Language for Numerical Algorithms on Unstructured Grids
S. Alhaddad, J. Förstner, S. Groth, D. Grünewald, Y. Grynko, F. Hannig, T. Kenter, F.-J. Pfreundt, C. Plessl, M. Schotte, T. Steinke, J. Teich, M. Weiser, F. Wende, in: Euro-Par 2020: Parallel Processing Workshops, Cham, 2021.
How irreversible are steady-state trajectories of a trapped active particle?
L. Dabelow, S. Bo, R. Eichhorn, Journal of Statistical Mechanics: Theory and Experiment 2021 (2021).
Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H-SiC
F.F. Murzakhanov, B.V. Yavkin, G.V. Mamin, S.B. Orlinskii, H.J. von Bardeleben, T. Biktagirov, U. Gerstmann, V.A. Soltamov, Physical Review B 103 (2021) 245203.
Microscopic Insights into Charge Formation and Energetics in n-Doped Organic Semiconductors
C.-D. Dong, S. Schumacher, The Journal of Physical Chemistry C 125 (2021) 21824–21830.
Sphaleron rate from Euclidean lattice correlators: An exploration
L. Altenkort, A.M. Eller, O. Kaczmarek, L. Mazur, G.D. Moore, H.-T. Shu, Physical Review D 103 (2021).
Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC
H. Jurgen von Bardeleben, J.-L. Cantin, U. Gerstmann, W.G. Schmidt, T. Biktagirov, Nano Letters 21 (2021) 8119–8125.
Steady states of $Λ$-type three-level systems excited by quantum light in lossy cavities
H. Rose, O.V. Tikhonova, T. Meier, P. Sharapova, ArXiv:2109.00842 (2021).
The HighPerMeshes framework for numerical algorithms on unstructured grids
S. Alhaddad, J. Förstner, S. Groth, D. Grünewald, Y. Grynko, F. Hannig, T. Kenter, F. Pfreundt, C. Plessl, M. Schotte, T. Steinke, J. Teich, M. Weiser, F. Wende, Concurrency and Computation: Practice and Experience (2021) e6616.
The Strong Scaling Advantage of FPGAs in HPC for N-body Simulations
J. Menzel, C. Plessl, T. Kenter, ACM Transactions on Reconfigurable Technology and Systems 15 (2021) 1–30.
Towards Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms
R. Schade, T. Kenter, H. Elgabarty, M. Lass, O. Schütt, A. Lazzaro, H. Pabst, S. Mohr, J. Hutter, T.D. Kühne, C. Plessl, ArXiv:2104.08245 (2021).
Towards Performance Characterization of FPGAs in Context of HPC using OpenCL Benchmarks
M. Meyer, in: Proceedings of the 11th International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies, 2021.
2020
In silico investigation of Cu(In,Ga)Se2-based solar cells
H. Mirhosseini, R. Kormath Madam Raghupathy, S.K. Sahoo, H. Wiebeler, M. Chugh, T.D. Kühne, Physical Chemistry Chemical Physics 22 (2020) 26682–26701.
A photoredox catalysed Heck reaction via hole transfer from a Ru(ii)-bis(terpyridine) complex to graphene oxide
M. Rosenthal, J. Lindner, U. Gerstmann, A. Meier, W.G. Schmidt, R. Wilhelm, RSC Advances 10 (2020) 42930–42937.
A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K
M. Lass, R. Schade, T. Kühne, C. Plessl, in: Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), IEEE Computer Society, Los Alamitos, CA, USA, 2020, pp. 1127–1140.
Accurate Sampling with Noisy Forces from Approximate Computing
V. Rengaraj, M. Lass, C. Plessl, T. Kühne, Computation 8 (2020).
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
T. Kühne, M. Iannuzzi, M.D. Ben, V.V. Rybkin, P. Seewald, F. Stein, T. Laino, R.Z. Khaliullin, O. Schütt, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M.H.B.-H. Mohammad Hossein Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A.S. Jakobovits, A. Lazzaro, H. Pabst, T. Müller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G.K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Glöß, M. Lass, I. Bethune, C.J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter, The Journal of Chemical Physics 152 (2020).
Evaluating FPGA Accelerator Performance with a Parameterized OpenCL Adaptation of Selected Benchmarks of the HPCChallenge Benchmark Suite
M. Meyer, T. Kenter, C. Plessl, in: 2020 IEEE/ACM International Workshop on Heterogeneous High-Performance Reconfigurable Computing (H2RC), 2020.
Multi-Armed Bandits with Censored Consumption of Resources
V. Bengs, E. Hüllermeier, ArXiv:2011.00813 (2020).
Opportunities of 3D Machine Learning for Manufacturability Analysis and Component Recognition in the Additive Manufacturing Process Chain
T. Nickchen, G. Engels, J. Lohn, in: Industrializing Additive Manufacturing, Cham, 2020.
2019
A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices
D. Richters, M. Lass, A. Walther, C. Plessl, T. Kühne, Communications in Computational Physics 25 (2019) 564–585.
Controllable high-speed polariton waves in a PT-symmetric lattice
X. Ma, Y.Y. Kartashov, T. Gao, S. Schumacher, New Journal of Physics 21 (2019).
Curved Polar Dibenzocoronene Esters and Imides versus Their Planar Centrosymmetric Homologs: Photophysical and Optoelectronic Analysis
J. Vollbrecht, C. Wiebeler, H. Bock, S. Schumacher, H.-S. Kitzerow, The Journal of Physical Chemistry C 123 (2019) 4483–4492.
Efficient parallel branch-and-bound search on FPGAs using work stealing and instance-specific designs
H. Riebler, Efficient Parallel Branch-and-Bound Search on FPGAs Using Work Stealing and Instance-Specific Designs, 2019.
Externally Controlled Lotka-Volterra Dynamics in a Linearly Polarized Polariton Fluid
M. Pukrop, S. Schumacher, ArXiv:1903.12534 (2019).
Molecular Doping of PCPDT-BT Copolymers: Comparison of Molecular Complexes with and Without Integer Charge Transfer
C.-D. Dong, S. Schumacher, (2019).
OpenCL Implementation of Cannon's Matrix Multiplication Algorithm on Intel Stratix 10 FPGAs
P. Gorlani, T. Kenter, C. Plessl, in: Proceedings of the International Conference on Field-Programmable Technology (FPT), IEEE, 2019.
Transparent Acceleration for Heterogeneous Platforms with Compilation to OpenCL
H. Riebler, G.F. Vaz, T. Kenter, C. Plessl, ACM Trans. Archit. Code Optim. (TACO) 16 (2019) 14:1–14:26.
2018
A Data Structure for Planning Based Workload Management of Heterogeneous HPC Systems
A. Keller, in: D. Klusáček, W. Cirne, N. Desai (Eds.), Proc. Workshop on Job Scheduling Strategies for Parallel Processing (JSSPP), Springer, 2018, pp. 132–151.
A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices
M. Lass, S. Mohr, H. Wiebeler, T. Kühne, C. Plessl, in: Proc. Platform for Advanced Scientific Computing (PASC) Conference, ACM, New York, NY, USA, 2018.
Automated Code Acceleration Targeting Heterogeneous OpenCL Devices
H. Riebler, G.F. Vaz, T. Kenter, C. Plessl, in: Proc. ACM SIGPLAN Symposium on Principles and Practice of Parallel Programming (PPoPP), ACM, 2018.
Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy
T. Biktagirov, W.G. Schmidt, U. Gerstmann, Physical Review B 97 (2018).
Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution
N. Esser, W.G. Schmidt, Physica Status Solidi (b) (2018).
Microscopic theory of cavity-enhanced single-photon emission from optical two-photon Raman processes
D. Breddermann, T. Praschan, D.F. Heinze, R. Binder, S. Schumacher, Physical Review B 97 (2018).
OpenCL-based FPGA Design to Accelerate the Nodal Discontinuous Galerkin Method for Unstructured Meshes
T. Kenter, G. Mahale, S. Alhaddad, Y. Grynko, C. Schmitt, A. Afzal, F. Hannig, J. Förstner, C. Plessl, in: Proc. Int. Symp. on Field-Programmable Custom Computing Machines (FCCM), IEEE, 2018.
Probing quasi-one-dimensional band structures by plasmon spectroscopy
T. Lichtenstein, Z. Mamiyev, C. Braun, S. Sanna, W.G. Schmidt, C. Tegenkamp, H. Pfnür, Physical Review B 97 (2018).
Probing quasi-one-dimensional band structures by plasmon spectroscopy
T. Lichtenstein, Z. Mamiyev, C. Braun, S. Sanna, W.G. Schmidt, C. Tegenkamp, H. Pfnür, Physical Review B 97 (2018).
Sprint diagnostic with GPS and inertial sensor fusion
J.C. Mertens, A. Boschmann, M. Schmidt, C. Plessl, Sports Engineering 21 (2018) 441–451.
Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex
M. Naumova, D. Khakhulin, M. Rebarz, M. Rohrmüller, B. Dicke, M. Biednov, A. Britz, S. Espinoza, B. Grimm-Lebsanft, M. Kloz, N. Kretzschmar, A. Neuba, J. Ortmeyer, R. Schoch, J. Andreasson, M. Bauer, C. Bressler, W.G. Schmidt, G. Henkel, M. Rübhausen, Physical Chemistry Chemical Physics (2018) 6274–6286.
Temperature stabilizes rough Au/Ge(001) surface reconstructions
K. Seino, S. Sanna, W.G. Schmidt, Surface Science 667 (2018) 101–104.
Theory of optically controlled anisotropic polariton transport in semiconductor double microcavities
S.M.H. Luk, P. Lewandowski, N.H. Kwong, E. Baudin, O. Lafont, J. Tignon, P.T. Leung, Ch.K.P. Chan, M. Babilon, S. Schumacher, R. Binder, Journal of the Optical Society of America B 35 (2018).
Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots
M. Lass, T. Kühne, C. Plessl, Embedded Systems Letters 10 (2018) 33–36.
Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction
B. Halbig, M. Liebhaber, U. Bass, J. Geurts, E. Speiser, J. Räthel, S. Chandola, N. Esser, M. Krenz, S. Neufeld, W.G. Schmidt, S. Sanna, Physical Review B 97 (2018).
2017
[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus
M. Witte, M. Rohrmüller, U. Gerstmann, G. Henkel, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry (2017) 1752–1761.
Advanced capabilities for materials modelling with Quantum ESPRESSO
P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R.A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H.-Y. Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N.L. Nguyen, H.-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A.P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, S. Baroni, Journal of Physics: Condensed Matter 29 (2017).
Anisotropic excitons and their contributions to shift current transients in bulk GaAs
R. Podzimski, H.T. Duc, T. Meier, Physical Review B 96 (2017).
Bloch oscillations and resonant radiation of light propagating in arrays of nonlinear fibers with high-order dispersion
A. Yulin, R. Driben, T. Meier, Physical Review A 96 (2017).
Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory
F. Schmidt, M. Landmann, E. Rauls, N. Argiolas, S. Sanna, W.G. Schmidt, A. Schindlmayr, Advances in Materials Science and Engineering 2017 (2017).
Controlling the optical spin Hall effect with light
O. Lafont, S.M.H. Luk, P. Lewandowski, N.H. Kwong, P.T. Leung, E. Galopin, A. Lemaitre, J. Tignon, S. Schumacher, E. Baudin, R. Binder, Applied Physics Letters (2017).
Creation and Manipulation of Stable Dark Solitons and Vortices in Microcavity Polariton Condensates
X. Ma, O.A. Egorov, S. Schumacher, Physical Review Letters 118 (2017).
Current density analysis of electron transport through molecular wires in open quantum systems
D. Nozaki, W.G. Schmidt, Journal of Computational Chemistry 38 (2017) 1685–1692.
Directional optical switching and transistor functionality using optical parametric oscillation in a spinor polariton fluid
P. Lewandowski, S.M.H. Luk, C.K.P. Chan, P.T. Leung, N.H. Kwong, R. Binder, S. Schumacher, Optics Express 25 (2017).
Efficient Branch and Bound on FPGAs Using Work Stealing and Instance-Specific Designs
H. Riebler, M. Lass, R. Mittendorf, T. Löcke, C. Plessl, ACM Transactions on Reconfigurable Technology and Systems (TRETS) 10 (2017) 24:1-24:23.
Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition
A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational Chemistry (2017) 2276–2282.
Electron paramagnetic resonance calculations for hydrogenated Si surfaces
M. Rohrmüller, W.G. Schmidt, U. Gerstmann, Physical Review B 95 (2017).
Flexible FPGA design for FDTD using OpenCL
T. Kenter, J. Förstner, C. Plessl, in: Proc. Int. Conf. on Field Programmable Logic and Applications (FPL), IEEE, 2017.
High-Throughput and Low-Latency Network Communication with NetIO
J. Schumacher, C. Plessl, W. Vandelli, Journal of Physics: Conference Series 898 (2017).
LiNbO3 surfaces from a microscopic perspective
S. Sanna, W.G. Schmidt, Journal of Physics: Condensed Matter (2017).
Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing
D. Nozaki, A. Lücke, W.G. Schmidt, The Journal of Physical Chemistry Letters (2017) 727–732.
New pyridinium based ionic dyes for the hydrogen evolution reaction
D.D. Konieczna, H. Biller, M. Witte, W.G. Schmidt, A. Neuba, R. Wilhelm, Tetrahedron (2017) 142–149.
On-Surface Site-Selective Cyclization of Corrole Radicals
S. Tebi, M. Paszkiewicz, H. Aldahhak, F. Allegretti, S. Gonglach, M. Haas, M. Waser, P.S. Deimel, P.C. Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, D.A. Duncan, J.V. Barth, W.G. Schmidt, R. Koch, U. Gerstmann, E. Rauls, F. Klappenberger, W. Schöfberger, S. Müllegger, ACS Nano (2017) 3383–3391.
Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory
M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (2017).
Optical switching of polariton density patterns in a semiconductor microcavity
N.H. Kwong, C.Y. Tsang, S.M.H. Luk, Y.C. Tse, C.K.P. Chan, P. Lewandowski, P.T. Leung, S. Schumacher, R. Binder, Physica Scripta (2017).
Optically Controlled Orbital Angular Momentum Generation in a Polaritonic Quantum Fluid
S.M.H. Luk, N.H. Kwong, P. Lewandowski, S. Schumacher, R. Binder, Physical Review Letters 119 (2017).
Optically excited structural transition in atomic wires on surfaces at the quantum limit
T. Frigge, B. Hafke, T. Witte, B. Krenzer, C. Streubühr, A. Samad Syed, V. Mikšić Trontl, I. Avigo, P. Zhou, M. Ligges, D. von der Linde, U. Bovensiepen, M. Horn-von Hoegen, S. Wippermann, A. Lücke, S. Sanna, U. Gerstmann, W.G. Schmidt, Nature 544 (2017) 207–211.
Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory
M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (2017).
Si(775)-Au atomic chains: Geometry, optical properties, and spin order
C. Braun, C. Hogan, S. Chandola, N. Esser, S. Sanna, W.G. Schmidt, Physical Review Materials 1 (2017).
Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides
A. Riefer, W.G. Schmidt, Physical Review B 96 (2017).
Tuning the conductivity along atomic chains by selective chemisorption
F. Edler, I. Miccoli, J.P. Stöckmann, H. Pfnür, C. Braun, S. Neufeld, S. Sanna, W.G. Schmidt, C. Tegenkamp, Physical Review B 95 (2017).
Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad
C. Wiebeler, F. Plasser, G.J. Hedley, A. Ruseckas, I.D.W. Samuel, S. Schumacher, The Journal of Physical Chemistry Letters (2017) 1086–1092.
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
M. Landmann, E. Rauls, W.G. Schmidt, Physical Review B 95 (2017).
Vortex-vortex control in exciton-polariton condensates
X. Ma, S. Schumacher, Physical Review B 95 (2017).
X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization
H. Aldahhak, M. Paszkiewicz, F. Allegretti, D.A. Duncan, S. Tebi, P.S. Deimel, P. Casado Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, R. Koch, J.V. Barth, W.G. Schmidt, S. Müllegger, W. Schöfberger, F. Klappenberger, E. Rauls, U. Gerstmann, The Journal of Physical Chemistry C 121 (2017) 2192–2200.
Zn–VI quasiparticle gaps and optical spectra from many-body calculations
A. Riefer, N. Weber, J. Mund, D.R. Yakovlev, M. Bayer, A. Schindlmayr, C. Meier, W.G. Schmidt, Journal of Physics: Condensed Matter 29 (2017).
2016
Atomic size effects studied by transport in single silicide nanowires
I. Miccoli, F. Edler, H. Pfnür, S. Appelfeller, M. Dähne, K. Holtgrewe, S. Sanna, W.G. Schmidt, C. Tegenkamp, Physical Review B (2016).
Bay-Extended, Distorted Perylene Esters Showing Visible Luminescence after Ultraviolet Excitation: Photophysical and Electrochemical Analysis
J. Vollbrecht, C. Wiebeler, A. Neuba, H. Bock, S. Schumacher, H.-S. Kitzerow, The Journal of Physical Chemistry C (2016) 7839–7848.
Confidentiality and Authenticity for Distributed Version Control Systems - A Mercurial Extension
M. Lass, D. Leibenger, C. Sorge, in: Proc. 41st Conference on Local Computer Networks (LCN), IEEE, 2016.
Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2
M. Witte, U. Gerstmann, A. Neuba, G. Henkel, W.G. Schmidt, Journal of Computational Chemistry 37 (2016) 1005–1018.
Dynamics of exciton-polaritons in discrete lattices under incoherent localized pumping
A.V. Yulin, I.Yu. Chestnov, X. Ma, S. Schumacher, U. Peschel, O.A. Egorov, Physical Review B (2016).
Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State
N.J. Vollmers, P. Müller, A. Hoffmann, S. Herres-Pawlis, M. Rohrmüller, W.G. Schmidt, U. Gerstmann, M. Bauer, Inorganic Chemistry 55 (2016) 11694–11706.
Experimental realization of a polariton beam amplifier
D. Niemietz, J. Schmutzler, P. Lewandowski, K. Winkler, M. Aßmann, S. Schumacher, S. Brodbeck, M. Kamp, C. Schneider, S. Höfling, M. Bayer, Physical Review B (2016).
Grand canonical Peierls transition in In/Si(111)
E. Jeckelmann, S. Sanna, W.G. Schmidt, E. Speiser, N. Esser, Physical Review B 93 (2016).
Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array
H.W. Yeom, D.M. Oh, S. Wippermann, W.G. Schmidt, ACS Nano 10 (2016) 810–814.
Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces
A. Paulheim, C. Marquardt, H. Aldahhak, E. Rauls, W.G. Schmidt, M. Sokolowski, The Journal of Physical Chemistry C 10 (2016) 11926–11937.
LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects
A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Physical Review B 93 (2016).
LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles
M. Friedrich, A. Schindlmayr, W.G. Schmidt, S. Sanna, Physica Status Solidi B 253 (2016) 683–689.
Manipulation resolves non-trivial structure of corrole monolayer on Ag(111)
S. Tebi, H. Aldahhak, G. Serrano, W. Schöfberger, E. Rauls, W.G. Schmidt, R. Koch, S. Müllegger, Nanotechnology 27 (2016).
Microdisk Cavity FDTD Simulation on FPGA using OpenCL
T. Kenter, C. Plessl, in: Proc. Workshop on Heterogeneous High-Performance Reconfigurable Computing (H2RC), 2016.
Modeling and simulation of metallic, particle-damped spheres for lightweight materials
T. Steinle, Modeling and Simulation of Metallic, Particle-Damped Spheres for Lightweight Materials, 2016.
Multiobjective Optimal Control Methods for the Development of an Intelligent Cruise Control
M. Dellnitz, J. Eckstein, K. Flaßkamp, P. Friedel, C. Horenkamp, U. Köhler, S. Ober-Blöbaum, S. Peitz, S. Tiemeyer, in: Progress in Industrial Mathematics at ECMI, Springer International Publishing, Cham, 2016, pp. 633–641.
Opportunities for deferring application partitioning and accelerator synthesis to runtime (extended abstract)
T. Kenter, G.F. Vaz, H. Riebler, C. Plessl, in: Workshop on Reconfigurable Computing (WRC), 2016.
Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2
M. Witte, B. Grimm-Lebsanft, A. Goos, S. Binder, M. Rübhausen, M. Bernard, A. Neuba, S. Gorelsky, U. Gerstmann, G. Henkel, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry 37 (2016) 2181–2192.
Patterns and switching dynamics in polaritonic quantum fluids in semiconductor microcavities [Invited]
N.H. Kwong, C.Y. Tsang, M.H. Luk, Y.C. Tse, P. Lewandowski, C.K.P. Chan, P.T. Leung, S. Schumacher, R. Binder, Journal of the Optical Society of America B (2016).
Performance-centric scheduling with task migration for a heterogeneous compute node in the data center
A. Lösch, T. Beisel, T. Kenter, C. Plessl, M. Platzner, in: Proceedings of the 2016 Design, Automation & Test in Europe Conference & Exhibition (DATE), EDA Consortium / IEEE, 2016, pp. 912–917.
Polarization dependence of nonlinear wave mixing of spinor polaritons in semiconductor microcavities
P. Lewandowski, O. Lafont, E. Baudin, C.K.P. Chan, P.T. Leung, S.M.H. Luk, E. Galopin, A. Lemaître, J. Bloch, J. Tignon, P. Roussignol, N.H. Kwong, R. Binder, S. Schumacher, Physical Review B (2016).
Potential and Methods for Embedding Dynamic Offloading Decisions into Application Code
G.F. Vaz, H. Riebler, T. Kenter, C. Plessl, Computers and Electrical Engineering 55 (2016) 91–111.
Rare-earth silicide thin films on the Si(111) surface
S. Sanna, C. Dues, W.G. Schmidt, F. Timmer, J. Wollschläger, M. Franz, S. Appelfeller, M. Dähne, Physical Review B 93 (2016).
Reconfigurable Accelerators in the World of General-Purpose Computing
T. Kenter, Reconfigurable Accelerators in the World of General-Purpose Computing, Universität Paderborn, 2016.
ReconOS
A. Agne, M. Platzner, C. Plessl, M. Happe, E. Lübbers, in: D. Koch, F. Hannig, D. Ziener (Eds.), FPGAs for Software Programmers, Springer International Publishing, Cham, 2016, pp. 227–244.
Self-aware Compute Nodes
A. Agne, M. Happe, A. Lösch, C. Plessl, M. Platzner, in: Self-Aware Computing Systems, Springer International Publishing, Cham, 2016, pp. 145–165.
Strain-induced quasi-one-dimensional rare-earth silicide structures on Si(111)
F. Timmer, R. Oelke, C. Dues, S. Sanna, W.G. Schmidt, M. Franz, S. Appelfeller, M. Dähne, J. Wollschläger, Physical Review B 94 (2016).
Surface induced vibrational modes in the fluorescence spectra of PTCDA adsorbed on the KCl(100) and NaCl(100) surfaces
A. Paulheim, C. Marquardt, M. Sokolowski, M. Hochheim, T. Bredow, H. Aldahhak, E. Rauls, W.G. Schmidt, Physical Chemistry Chemical Physics 18 (2016) 32891–32902.
Surface vibrational Raman modes of In:Si(111)(4×1)and(8×2)nanowires
E. Speiser, N. Esser, S. Wippermann, W.G. Schmidt, Physical Review B 94 (2016).
Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles
A. Lücke, F. Ortmann, M. Panhans, S. Sanna, E. Rauls, U. Gerstmann, W.G. Schmidt, The Journal of Physical Chemistry B 120 (2016) 5572–5580.
Using Approximate Computing in Scientific Codes
M. Lass, T. Kühne, C. Plessl, in: Workshop on Approximate Computing (AC), 2016.
Using Just-in-Time Code Generation for Transparent Resource Management in Heterogeneous Systems
H. Riebler, G.F. Vaz, C. Plessl, E.M.G. Trainiti, G.C. Durelli, C. Bolchini, in: Proc. HiPEAC Workshop on Reonfigurable Computing (WRC), 2016.
Using Just-in-Time Code Generation for Transparent Resource Management in Heterogeneous Systems
H. Riebler, G.F. Vaz, C. Plessl, E.M.G. Trainiti, G.C. Durelli, E. Del Sozzo, M.D. Santambrogio, C. Bolchini, in: Proceedings of International Forum on Research and Technologies for Society and Industry (RTSI), IEEE, 2016, pp. 1–5.
Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations
M. Liebhaber, B. Halbig, U. Bass, J. Geurts, S. Neufeld, S. Sanna, W.G. Schmidt, E. Speiser, J. Räthel, S. Chandola, N. Esser, Physical Review B 94 (2016).
2015
A panel of peralkylated sulfur–guanidine type bases: Novel pro-ligands for use in biomimetic coordination chemistry
A. Neuba, M. Rohrmüller, R. Hölscher, W.G. Schmidt, G. Henkel, Inorganica Chimica Acta 430 (2015) 225–238.
A population-competition model for analyzing transverse optical patterns including optical control and structural anisotropy
Y.C. Tse, C.K.P. Chan, M.H. Luk, N.H. Kwong, P.T. Leung, R. Binder, S. Schumacher, New Journal of Physics (2015).
Aktuelles Schlagwort: Approximate Computing
C. Plessl, M. Platzner, P.J. Schreier, Informatik Spektrum (2015) 396–399.
All-optical flow control of a polariton condensate using nonresonant excitation
J. Schmutzler, P. Lewandowski, M. Aßmann, D. Niemietz, S. Schumacher, M. Kamp, C. Schneider, S. Höfling, M. Bayer, Physical Review B (2015).
Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films
C. Klein, N.J. Vollmers, U. Gerstmann, P. Zahl, D. Lükermann, G. Jnawali, H. Pfnür, C. Tegenkamp, P. Sutter, W.G. Schmidt, M. Horn-von Hoegen, Physical Review B 91 (2015).
Curvature effects in the band structure of carbon nanotubes including spin–orbit coupling
H. Liu, D.F. Heinze, H. Thanh Duc, S. Schumacher, T. Meier, Journal of Physics: Condensed Matter 27 (2015).
Curvature effects in the band structure of carbon nanotubes including spin–orbit coupling
H. Liu, D.F. Heinze, H. Thanh Duc, S. Schumacher, T. Meier, Journal of Physics: Condensed Matter 27 (2015).
Diindenoperylene adsorption on Cu(111) studied with density-functional theory
H. Aldahhak, E. Rauls, W.G. Schmidt, Surface Science (2015) 260–265.
Easy-to-Use On-The-Fly Binary Program Acceleration on Many-Cores
M. Damschen, C. Plessl, in: Proceedings of the 5th International Workshop on Adaptive Self-Tuning Computing Systems (ADAPT), 2015.
Exploring Tradeoffs between Specialized Kernels and a Reusable Overlay in a Stereo-Matching Case Study
T. Kenter, H. Schmitz, C. Plessl, International Journal of Reconfigurable Computing (IJRC) 2015 (2015).
FELIX: a High-Throughput Network Approach for Interfacing to Front End Electronics for ATLAS Upgrades
J. Anderson, A. Borga, H. Boterenbrood, H. Chen, K. Chen, G. Drake, D. Francis, B. Gorini, F. Lanni, G. Lehmann Miotto, L. Levinson, J. Narevicius, C. Plessl, A. Roich, S. Ryu, F. Schreuder, J. Schumacher, W. Vandelli, J. Vermeulen, J. Zhang, Journal of Physics: Conference Series 664 (2015).
GaNm-plane: Atomic structure, surface bands, and optical response
M. Landmann, E. Rauls, W.G. Schmidt, M.D. Neumann, E. Speiser, N. Esser, Physical Review B 91 (2015).
How intermolecular geometrical disorder affects the molecular doping of donor–acceptor copolymers
D. Di Nuzzo, C. Fontanesi, R. Jones, S. Allard, I. Dumsch, U. Scherf, E. von Hauff, S. Schumacher, E. Da Como, Nature Communications (2015).
Improving Packet Processing Performance in the ATLAS FELIX Project – Analysis and Optimization of a Memory-Bounded Algorithm
J. Schumacher, J. T. Anderson, A. Borga, H. Boterenbrood, H. Chen, K. Chen, G. Drake, D. Francis, B. Gorini, F. Lanni, G. Lehmann-Miotto, L. Levinson, J. Narevicius, C. Plessl, A. Roich, S. Ryu, F. P. Schreuder, W. Vandelli, J. Vermeulen, J. Zhang, in: Proc. Int. Conf. on Distributed Event-Based Systems (DEBS), ACM, 2015.
Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT
A. Lücke, W.G. Schmidt, E. Rauls, F. Ortmann, U. Gerstmann, The Journal of Physical Chemistry B 119 (2015) 6481–6491.
Interwire coupling forIn(4×1)/Si(111) probed by surface transport
F. Edler, I. Miccoli, S. Demuth, H. Pfnür, S. Wippermann, A. Lücke, W.G. Schmidt, C. Tegenkamp, Physical Review B 92 (2015).
Management and Scheduling of Accelerators for Heterogeneous High-Performance Computing
T. Beisel, Management and Scheduling of Accelerators for Heterogeneous High-Performance Computing, Logos Verlag Berlin GmbH, Berlin, 2015.
Mechanism for nuclear and electron spin excitation by radio frequency current
S. Müllegger, E. Rauls, U. Gerstmann, S. Tebi, G. Serrano, S. Wiespointner-Baumgarthuber, W.G. Schmidt, R. Koch, Physical Review B 92 (2015).
Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles
S. Sanna, C. Dues, W.G. Schmidt, Computational Materials Science 103 (2015) 145–150.
Multiobjective Optimization of the Flow Around a Cylinder Using Model Order Reduction
S. Peitz, M. Dellnitz, PAMM 15 (2015) 613–614.
Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory
M. Friedrich, A. Riefer, S. Sanna, W.G. Schmidt, A. Schindlmayr, Journal of Physics: Condensed Matter 27 (2015).
Self-Aware and Self-Expressive Systems – Guest Editor's Introduction
J. Torresen, C. Plessl, X. Yao, IEEE Computer 48 (2015) 18–20.
Simulative Ultraschall-Untersuchung von Pitch-Catch-Messanordnungen für große zylindrische Stahl-Prüflinge und gradientenbasierte Bildgebung
S. Hegler, C. Statz, M. Mütze, H. Mooshofer, M. Goldammer, K. Fendt, S. Schwarzer, K. Feldhoff, M. Flehmig, U. Markwardt, W. E. Nagel, M. Schütte, A. Walther, M. Meinel, A. Basermann, D. Plettemeier, Tm - Technisches Messen 82 (2015) 440–450.
Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces
H. Aldahhak, W.G. Schmidt, E. Rauls, Surface Science (2015) 278–281.
Subpicosecond Exciton Dynamics in Polyfluorene Films from Experiment and Microscopic Theory
J.-C. Denis, S. Schumacher, G.J. Hedley, A. Ruseckas, P.O. Morawska, Y. Wang, S. Allard, U. Scherf, G.A. Turnbull, I.D.W. Samuel, I. Galbraith, The Journal of Physical Chemistry C (2015) 9734–9744.
The Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo and peroxo species in density functional calculations†
M. Rohrmüller, A. Hoffmann, C. Thierfelder, S. Herres-Pawlis, W.G. Schmidt, Journal of Computational Chemistry 36 (2015) 1672–1685.
Transparent offloading of computational hotspots from binary code to Xeon Phi
M. Damschen, H. Riebler, G.F. Vaz, C. Plessl, in: Proceedings of the 2015 Conference on Design, Automation and Test in Europe (DATE), EDA Consortium / IEEE, 2015, pp. 1078–1083.
Water adsorbate influence on the Cu(110) surface optical response
A. Baghbanpourasl, W.G. Schmidt, M. Denk, C. Cobet, M. Hohage, P. Zeppenfeld, K. Hingerl, Surface Science 641 (2015) 231–236.
2014
Accelerating Finite Difference Time Domain Simulations with Reconfigurable Dataflow Computers
H. Giefers, C. Plessl, J. Förstner, ACM SIGARCH Computer Architecture News 41 (2014) 65–70.
Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface
Q. Guo, A. Paulheim, M. Sokolowski, H. Aldahhak, E. Rauls, W.G. Schmidt, The Journal of Physical Chemistry C 118 (2014) 29911–29918.
Deferring Accelerator Offloading Decisions to Application Runtime
G.F. Vaz, H. Riebler, T. Kenter, C. Plessl, in: Proceedings of the International Conference on ReConFigurable Computing and FPGAs (ReConFig), IEEE, 2014, pp. 1–8.
Formation and control of transverse patterns in a quantum fluid of microcavity polaritons
P. Lewandowski, V. Ardizzone, Y.C. Tse, N.H. Kwong, M.H. Luk, A. Lücke, M. Abbarchi, J. Bloch, E. Baudin, E. Galopin, A. Lemaître, P.T. Leung, Ph. Roussignol, R. Binder, J. Tignon, S. Schumacher, in: M. Betz, A.Y. Elezzabi, J.-J. Song, K.-T. Tsen (Eds.), Ultrafast Phenomena and Nanophotonics XVIII, 2014.
Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory (part II)
A. Hoffmann, M. Rohrmüller, A. Jesser, I. dos Santos Vieira, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry 35 (2014) 2146–2161.
Kernel-Centric Acceleration of High Accuracy Stereo-Matching
T. Kenter, H. Schmitz, C. Plessl, in: Proceedings of the International Conference on ReConFigurable Computing and FPGAs (ReConFig), IEEE, 2014, pp. 1–8.
Modeling LiNbO3 Surfaces at Ambient Conditions
R. Hölscher, W.G. Schmidt, S. Sanna, The Journal of Physical Chemistry C (2014) 10213–10220.
Numerical Simulation of the Damping Behavior of Particle-Filled Hollow Spheres
T. Steinle, J. Vrabec, A. Walther, in: H.G. Bock, X.P. Hoang, R. Rannacher, J.P. Schlöder (Eds.), Proc. Modeling, Simulation and Optimization of Complex Processes (HPSC), Springer International Publishing, 2014, pp. 233–243.
On Semeai Detection in Monte-Carlo Go
T. Graf, L. Schaefers, M. Platzner, in: Proc. Conf. on Computers and Games (CG), Springer, Switzerland, 2014, pp. 14–25.
Optical Spectroscopy of Graphene Quantum Dots: The Case of C132
H. Riesen, C. Wiebeler, S. Schumacher, The Journal of Physical Chemistry A (2014) 5189–5195.
Oxygen adsorbates on the Si(111)4×1-In metallic atomic wire: Scanning tunneling microscopy and density-functional theory calculations
D.M. Oh, S. Wippermann, W.G. Schmidt, H.W. Yeom, Physical Review B 90 (2014).
Partitioning and Vectorizing Binary Applications for a Reconfigurable Vector Computer
T. Kenter, G.F. Vaz, C. Plessl, in: Proceedings of the International Symposium on Reconfigurable Computing: Architectures, Tools, and Applications (ARC), Springer International Publishing, Cham, 2014, pp. 144–155.
Polycyclic Aromatic Hydrocarbons Obtained by Lateral Core Extension of Mesogenic Perylenes: Absorption and Optoelectronic Properties
J. Vollbrecht, H. Bock, C. Wiebeler, S. Schumacher, H.-S. Kitzerow, Chemistry - A European Journal (2014) 12026–12031.
Quantum Yields and Reaction Times of Photochromic Diarylethenes: Nonadiabatic Ab Initio Molecular Dynamics for Normal- and Inverse-Type
C. Wiebeler, S. Schumacher, The Journal of Physical Chemistry A (2014) 7816–7823.
Rashba splitting and relativistic energy shifts in In/Si(111) nanowires
U. Gerstmann, N.J. Vollmers, A. Lücke, M. Babilon, W.G. Schmidt, Physical Review B 89 (2014).
ReconOS - An Operating System Approach for Reconfigurable Computing
A. Agne, M. Happe, A. Keller, E. Lübbers, B. Plattner, M. Platzner, C. Plessl, IEEE Micro 34 (2014) 60–71.
Reconstructing AES Key Schedules from Decayed Memory with FPGAs
H. Riebler, T. Kenter, C. Plessl, C. Sorge, in: Proceedings of Field-Programmable Custom Computing Machines (FCCM), IEEE, 2014, pp. 222–229.
Runtime Resource Management in Heterogeneous System Architectures: The SAVE Approach
G. C. Durelli, M. Pogliani, A. Miele, C. Plessl, H. Riebler, G.F. Vaz, M. D. Santambrogio, C. Bolchini, in: Proc. Int. Symp. on Parallel and Distributed Processing with Applications (ISPA), IEEE, 2014, pp. 142–149.
SAVE: Towards efficient resource management in heterogeneous system architectures
G. C. Durelli, M. Copolla, K. Djafarian, G. Koranaros, A. Miele, M. Paolino, O. Pell, C. Plessl, M. D. Santambrogio, C. Bolchini, in: Proc. Int. Conf. on Reconfigurable Computing: Architectures, Tools and Applications (ARC), Springer, 2014.
Self-awareness as a Model for Designing and Operating Heterogeneous Multicores
A. Agne, M. Happe, A. Lösch, C. Plessl, M. Platzner, ACM Transactions on Reconfigurable Technology and Systems (TRETS) 7 (2014).
Seven Recipes for Setting Your FPGA on Fire – A Cookbook on Heat Generators
A. Agne, H. Hangmann, M. Happe, M. Platzner, C. Plessl, Microprocessors and Microsystems 38 (2014) 911–919.
Temperature dependent LiNbO3(0001): Surface reconstruction and surface charge
S. Sanna, R. Hölscher, W.G. Schmidt, Applied Surface Science (2014) 70–78.
The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides
M. Landmann, T. Köhler, E. Rauls, T. Frauenheim, W.G. Schmidt, Journal of Physics: Condensed Matter 26 (2014).
Unraveling theLiNbO3X-cut surface by atomic force microscopy and density functional theory
S. Sanna, W.G. Schmidt, S. Rode, S. Klassen, A. Kühnle, Physical Review B 89 (2014).
Verschiebungen an der Grenze zwischen Hardware und Software
M. Platzner, C. Plessl, in: J. Künsemöller, N.O. Eke, L. Foit, T. Kaerlein (Eds.), Logiken strukturbildender Prozesse: Automatismen, Wilhelm Fink, Paderborn, 2014, pp. 123–144.
2013
Adsorption of PTCDA on NaCl(100) and KCl(100)
H. Aldahhak, W.G. Schmidt, E. Rauls, Surface Science 617 (2013) 242–248.
Advanced Data Deduplication Techniques and Their Application
D. Meister, Advanced Data Deduplication Techniques and Their Application, Johannes Gutenberg-Universität Mainz, 2013.
Atomic Structure of Interface States in Silicon Heterojunction Solar Cells
B.M. George, J. Behrends, A. Schnegg, T.F. Schulze, M. Fehr, L. Korte, B. Rech, K. Lips, M. Rohrmüller, E. Rauls, W.G. Schmidt, U. Gerstmann, Physical Review Letters 110 (2013).
Autonomous Resource Management in Dynamic Data Centers
O. Niehörster, Autonomous Resource Management in Dynamic Data Centers, Shaker, Aachen, Germany, 2013.
Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory
M. Rohrmüller, S. Herres-Pawlis, M. Witte, W.G. Schmidt, Journal of Computational Chemistry 34 (2013) 1035–1045.
Charge compensation by long-period reconstruction in strongly polar lithium niobate surfaces
S. Sanna, S. Rode, R. Hölscher, S. Klassen, C. Marutschke, K. Kobayashi, H. Yamada, W.G. Schmidt, A. Kühnle, Physical Review B 88 (2013).
Charge Photogeneration in Donor–Acceptor Conjugated Materials: Influence of Excess Excitation Energy and Chain Length
R. Tautz, E. Da Como, C. Wiebeler, G. Soavi, I. Dumsch, N. Fröhlich, G. Grancini, S. Allard, U. Scherf, G. Cerullo, S. Schumacher, J. Feldmann, Journal of the American Chemical Society (2013) 4282–4290.
Distributing Storage in Cloud Environments
P. Berenbrink, A. Brinkmann, T. Friedetzky, D. Meister, L. Nagel, in: Proc. Int. Symp. on Parallel and Distributed Processing Workshops (IPDPSW), IEEE, 2013.
Excited-State Absorption of Conjugated Polymers in the Near-Infrared and Visible: A Computational Study of Oligofluorenes
S. Ling, S. Schumacher, I. Galbraith, M.J. Paterson, The Journal of Physical Chemistry C (2013) 6889–6895.
File Recipe Compression in Data Deduplication Systems
D. Meister, A. Brinkmann, T. Süß, in: Proc. USENIX Conference on File and Storage Technologies (FAST), USENIX Association, 2013, pp. 175–182.
Formation and control of Turing patterns in a coherent quantum fluid
V. Ardizzone, P. Lewandowski, M.H. Luk, Y.C. Tse, N.H. Kwong, A. Lücke, M. Abbarchi, E. Baudin, E. Galopin, J. Bloch, A. Lemaitre, P.T. Leung, P. Roussignol, R. Binder, J. Tignon, S. Schumacher, Scientific Reports (2013).
FPGA Implementation of a Second-Order Convolutive Blind Signal Separation Algorithm
S. Kasap, S. Redif, in: Proc. IEEE Signal Processing and Communications Conf. (SUI), IEEE, 2013.
FPGA-accelerated Key Search for Cold-Boot Attacks against AES
H. Riebler, T. Kenter, C. Sorge, C. Plessl, in: Proceedings of the International Conference on Field-Programmable Technology (FPT), IEEE, 2013, pp. 386–389.
Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory†
A. Jesser, M. Rohrmüller, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry 35 (2013) 1–17.
LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations
A. Riefer, S. Sanna, W.G. Schmidt, Ferroelectrics 447 (2013) 78–85.
LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations
A. Riefer, S. Sanna, W.G. Schmidt, Ferroelectrics 447 (2013) 78–85.
Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations
A. Riefer, M. Rohrmüller, M. Landmann, S. Sanna, E. Rauls, N.J. Vollmers, R. Hölscher, M. Witte, Y. Li, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, in: W.E. Nagel, D.H. Kröner, M.M. Resch (Eds.), High Performance Computing in Science and Engineering ‘13, Springer, Cham, 2013, pp. 93–104.
MCD: Overcoming the Data Download Bottleneck in Data Centers
J. Kaiser, D. Meister, V. Gottfried, A. Brinkmann, in: Proc. IEEE Int. Conf. on Networking, Architecture and Storage (NAS), IEEE Computer Society, Washington DC, USA, 2013, pp. 88–97.
Novel Field-Programmable Gate Array Architecture for Computing the Eigenvalue Decomposition of Para-Hermitian Polynomial Matrices
S. Kasap, S. Redif, IEEE Trans. on Very Large Scale Integration (VLSI) Systems 22 (2013) 522–536.
On-The-Fly Computing: A Novel Paradigm for Individualized IT Services
M. Happe, P. Kling, C. Plessl, M. Platzner, F. Meyer auf der Heide, in: Proceedings of the 9th IEEE Workshop on Software Technology for Future Embedded and Ubiquitous Systems (SEUS), IEEE, 2013.
Optical response of stoichiometric and congruent lithium niobate from first-principles calculations
A. Riefer, S. Sanna, A. Schindlmayr, W.G. Schmidt, Physical Review B 87 (2013).
Parallel Macro Pipelining on the Intel SCC Many-Core Computer
T. Suess, A. Schoenrock, S. Meisner, C. Plessl, in: Proc. Int. Symp. on Parallel and Distributed Processing Workshops (IPDPSW), IEEE Computer Society, Washington, DC, USA, 2013, pp. 64–73.
Selection rules and linear absorption spectra of carbon nanotubes in axial magnetic fields
H. Liu, S. Schumacher, T. Meier, Physical Review B 88 (2013).
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