Scalable quantum detector tomography by high-performance computing
T. Schapeler, R. Schade, M. Lass, C. Plessl, T. Bartley, Quantum Science and Technology 10 (2025).

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).

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, ArXiv:2411.18341 (2024).

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.

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).

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).

CK on the road to exascale
T. Kühne, C. Plessl, R. Schade, O. Schütt, ArXiv:2205.14741 (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.

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).

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).

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).

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.