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).
LibreCat: /record/32244
arXiv: 2104.08245

Optimization of optical waveguide antennas for directive emission of  light
H. Farheen, T. Leuteritz, S. Linden, V. Myroshnychenko, J. Förstner, ArXiv:2106.02468 (2021).
LibreCat: /record/32245
arXiv: 2106.02468

Steady states of $9b$-type three-level systems excited by quantum  light in lossy cavities
H. Rose, O.V. Tikhonova, T. Meier, P. Sharapova, ArXiv:2109.00842 (2021).
LibreCat: /record/32236
arXiv: 2109.00842

Eigenvalue spectra of QCD and the fate of <mml:math xmlns:mml="http://www..org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>U</mml:mi><mml:mi>A</mml:mi></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:mn>1</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:math> breaking towards the chiral limit
O. Kaczmarek, L. Mazur, S. Sharma, Physical Review D 104 (2021).
LibreCat: /record/46122
DOI: 10.1103/physrevd.104.094518

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).
LibreCat: /record/46124
DOI: 10.1103/physrevd.103.014511

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).
LibreCat: /record/46123
DOI: 10.1103/physrevd.103.114513

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.
LibreCat: /record/46195
DOI: 10.1109/ipdps49936.2021.00116

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.
LibreCat: /record/21587
DOI: 10.1007/978-3-030-71593-9_15

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.
LibreCat: /record/29936
DOI: 10.1007/978-3-030-79025-7_21

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.
LibreCat: /record/24788
DOI: 10.1002/cpe.6616

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.
LibreCat: /record/32240
DOI: 10.1039/d0cp04985a

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.
LibreCat: /record/29937
DOI: 10.1109/ipdps49936.2021.00116

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.
LibreCat: /record/46194
DOI: 10.1145/3468267.3470617

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.
LibreCat: /record/18789
DOI: 10.1007/978-3-030-54334-1_4

<i>In silico</i> investigation of Cu(In,Ga)Se<sub>2</sub>-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.
LibreCat: /record/32246
DOI: 10.1039/d0cp04712k

Multi-Armed Bandits with Censored Consumption of Resources
V. Bengs, E. Hüllermeier, ArXiv:2011.00813 (2020).
LibreCat: /record/32242
arXiv: 2011.00813

CK: 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).
LibreCat: /record/16277
DOI: 10.1063/5.0007045
arXiv: 2003.03868

A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CK
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.
LibreCat: /record/16898
DOI: 10.1109/SC41405.2020.00084
arXiv: 2004.10811

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 (RC), 2020.
LibreCat: /record/21632
DOI: 10.1109/h2rc51942.2020.00007

Accurate Sampling with Noisy Forces from Approximate Computing
V. Rengaraj, M. Lass, C. Plessl, T. Kühne, Computation 8 (2020).
LibreCat: /record/12878
DOI: 10.3390/computation8020039
arXiv: 1907.08497