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11 Publications
2024 | Preprint | LibreCat-ID: 53202
@article{Schapeler_Schade_Lass_Plessl_Bartley_2024, title={Scalable quantum detector tomography by high-performance computing}, journal={arXiv:2404.02844}, author={Schapeler, Timon and Schade, Robert and Lass, Michael and Plessl, Christian and Bartley, Tim}, year={2024} }
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| arXiv
2024 | Journal Article | LibreCat-ID: 53663 | 
@article{Bauer_Kenter_Lass_Mazur_Meyer_Nitsche_Riebler_Schade_Schwarz_Winnwa_et al._2024, title={Noctua 2 Supercomputer}, volume={9}, DOI={10.17815/jlsrf-8-187 }, journal={Journal of large-scale research facilities}, author={Bauer, Carsten and Kenter, Tobias and Lass, Michael and Mazur, Lukas and Meyer, Marius and Nitsche, Holger and Riebler, Heinrich and Schade, Robert and Schwarz, Michael and Winnwa, Nils and et al.}, year={2024} }
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2023 | Conference Paper | LibreCat-ID: 43228
@inproceedings{Wu_Kenter_Schade_Kühne_Plessl_2023, title={Computing and Compressing Electron Repulsion Integrals on FPGAs}, DOI={10.1109/FCCM57271.2023.00026}, booktitle={2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM)}, author={Wu, Xin and Kenter, Tobias and Schade, Robert and Kühne, Thomas and Plessl, Christian}, year={2023}, pages={162–173} }
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2023 | Journal Article | LibreCat-ID: 45361 |
@article{Schade_Kenter_Elgabarty_Lass_Kühne_Plessl_2023, title={Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics}, DOI={10.1177/10943420231177631}, number={109434202311776}, journal={The International Journal of High Performance Computing Applications}, publisher={SAGE Publications}, author={Schade, Robert and Kenter, Tobias and Elgabarty, Hossam and Lass, Michael and Kühne, Thomas and Plessl, Christian}, year={2023} }
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2022 | Preprint | LibreCat-ID: 33493
@article{Gavini_Baroni_Blum_Bowler_Buccheri_Chelikowsky_Das_Dawson_Delugas_Dogan_et al._2022, title={Roadmap on Electronic Structure Codes in the Exascale Era}, journal={arXiv:2209.12747}, author={Gavini, Vikram and Baroni, Stefano and Blum, Volker and Bowler, David R. and Buccheri, Alexander and Chelikowsky, James R. and Das, Sambit and Dawson, William and Delugas, Pietro and Dogan, Mehmet and et al.}, year={2022} }
LibreCat
| arXiv
2022 | Preprint | LibreCat-ID: 32404
@article{Kühne_Plessl_Schade_Schütt_2022, title={CP2K on the road to exascale}, journal={arXiv:2205.14741}, author={Kühne, Thomas and Plessl, Christian and Schade, Robert and Schütt, Ole}, year={2022} }
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| arXiv
2022 | Journal Article | LibreCat-ID: 33226 |
@article{Schade_Bauer_Tamoev_Mazur_Plessl_Kühne_2022, title={Parallel quantum chemistry on noisy intermediate-scale quantum computers}, volume={4}, DOI={10.1103/PhysRevResearch.4.033160}, journal={Phys. Rev. Research}, publisher={American Physical Society}, author={Schade, Robert and Bauer, Carsten and Tamoev, Konstantin and Mazur, Lukas and Plessl, Christian and Kühne, Thomas}, year={2022}, pages={033160} }
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2022 | Preprint | LibreCat-ID: 46275
@article{Gavini_Baroni_Blum_Bowler_Buccheri_Chelikowsky_Das_Dawson_Delugas_Dogan_et al._2022, title={Roadmap on Electronic Structure Codes in the Exascale Era}, journal={arXiv:2209.12747}, author={Gavini, Vikram and Baroni, Stefano and Blum, Volker and Bowler, David R. and Buccheri, Alexander and Chelikowsky, James R. and Das, Sambit and Dawson, William and Delugas, Pietro and Dogan, Mehmet and et al.}, year={2022} }
LibreCat
| arXiv
2022 | Journal Article | LibreCat-ID: 33684 |
@article{Schade_Kenter_Elgabarty_Lass_Schütt_Lazzaro_Pabst_Mohr_Hutter_Kühne_et al._2022, title={Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms}, volume={111}, DOI={10.1016/j.parco.2022.102920}, number={102920}, journal={Parallel Computing}, publisher={Elsevier BV}, author={Schade, Robert and Kenter, Tobias and Elgabarty, Hossam and Lass, Michael and Schütt, Ole and Lazzaro, Alfio and Pabst, Hans and Mohr, Stephan and Hutter, Jürg and Kühne, Thomas and et al.}, year={2022} }
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2020 | Journal Article | LibreCat-ID: 16277 |
@article{Kühne_Iannuzzi_Ben_Rybkin_Seewald_Stein_Laino_Khaliullin_Schütt_Schiffmann_et al._2020, title={CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations}, volume={152}, DOI={10.1063/5.0007045}, number={19194103}, journal={The Journal of Chemical Physics}, author={Kühne, Thomas and Iannuzzi, Marcella and Ben, Mauro Del and Rybkin, Vladimir V. and Seewald, Patrick and Stein, Frederick and Laino, Teodoro and Khaliullin, Rustam Z. and Schütt, Ole and Schiffmann, Florian and et al.}, year={2020} }
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2020 | Conference Paper | LibreCat-ID: 16898
@inproceedings{Lass_Schade_Kühne_Plessl_2020, place={Los Alamitos, CA, USA}, title={A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K}, DOI={10.1109/SC41405.2020.00084}, booktitle={Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC)}, publisher={IEEE Computer Society}, author={Lass, Michael and Schade, Robert and Kühne, Thomas and Plessl, Christian}, year={2020}, pages={1127–1140} }
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