| CP2K: An electronic structure and molecular dynamics software package-Quickstep: Efficient and accurate electronic structure calculations TD Kühne, M Iannuzzi, M Del Ben, VV Rybkin, P Seewald, F Stein, ... The Journal of Chemical Physics 152 (19), 2020 | 2295 | 2020 |
| Roadmap on electronic structure codes in the exascale era V Gavini, S Baroni, V Blum, DR Bowler, A Buccheri, JR Chelikowsky, ... Modelling and Simulation in Materials Science and Engineering 31 (6), 063301, 2023 | 38 | 2023 |
| Reduced density-matrix functionals from many-particle theory R Schade, E Kamil, P Blöchl The European Physical Journal Special Topics 226 (11), 2677-2692, 2017 | 35 | 2017 |
| 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, ... Parallel Computing 111, 102920, 2022 | 32 | 2022 |
| Reduced density-matrix functionals applied to the Hubbard dimer E Kamil, R Schade, T Pruschke, PE Blöchl Physical Review B 93 (8), 085141, 2016 | 31 | 2016 |
| Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics R Schade, T Kenter, H Elgabarty, M Lass, TD Kühne, C Plessl The International Journal of High Performance Computing Applications 37 (5 …, 2023 | 12 | 2023 |
| Parallel quantum chemistry on noisy intermediate-scale quantum computers R Schade, C Bauer, K Tamoev, L Mazur, C Plessl, TD Kühne Physical Review Research 4 (3), 033160, 2022 | 11 | 2022 |
| A submatrix-based method for approximate matrix function evaluation in the quantum chemistry code CP2K M Lass, R Schade, TD Kühne, C Plessl SC20: International Conference for High Performance Computing, Networking …, 2020 | 10 | 2020 |
| Noctua2 Supercomputer C Bauer, T Kenter, M Lass, L Mazur, M Meyer, H Nitsche, H Riebler, ... Journal of large-scale research facilities JLSRF 9 (1), 2024 | 9 | 2024 |
| Adaptive cluster approximation for reduced density-matrix functional theory R Schade, PE Blöchl Physical Review B 97 (24), 245131, 2018 | 7 | 2018 |
| Computing and compressing electron repulsion integrals on FPGAs X Wu, T Kenter, R Schade, TD Kühne, C Plessl 2023 IEEE 31st Annual International Symposium on Field-Programmable Custom …, 2023 | 5 | 2023 |
| New methods for the ab-initio simulation of correlated systems R Schade Dissertation, Göttingen, Georg-August Universität, 2019, 2019 | 5 | 2019 |
| Enabling 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, ... CoRR, 2021 | 3 | 2021 |
| CP2K on the road to exascale TD Kühne, C Plessl, R Schade, O Schütt arXiv preprint arXiv:2205.14741, 2022 | 1 | 2022 |
| CP-PAW Hands-On Course on First-Principles Calculations PE Blöchl, R Schade | 1 | 2000 |
| Relativistische Effekte in der PAW-Methode jenseits der skalaren Approximation R Schade Master’s thesis, Georg-August-Universität Göttingen, 2012.(Cited on pages 13 …, 0 | 1 | |
| Scalable quantum detector tomography by high-performance computing T Schapeler, R Schade, M Lass, C Plessl, TJ Bartley Quantum Science and Technology, 2024 | | 2024 |
| CP2K TD Kuehne, M Iannuzzi, M Del Ben, VV Rybkin, P Seewald, F Stein, ... American Institute of Physics, 2020 | | 2020 |
| Reduced density matrix functional theory via a wave function based approach R Schade, P Blöchl, T Pruschke Verhandlungen der Deutschen Physikalischen Gesellschaft, 2016 | | 2016 |
| Modellierung eines molekularen Magneten R Schade | | |
