4.5k citations · 4.6k across the 10 of their papers we have counts for
10 papers
Scalable quantum detector tomography by high-performance computing
Timon Schapeler, Robert Schade, Michael Lass +2
At large scales, quantum systems may become advantageous over their classical counterparts at performing certain tasks. Developing tools to analyse these systems at the relevant sc…
A computation of D(9) using FPGA Supercomputing
Lennart Van Hirtum, Patrick De Causmaecker, Jens Goemaere +4
This preprint makes the claim of having computed the Dedekind Number. This was done by building an efficient FPGA Accelerator for the core operation of the process, and pa…
Breaking the Exascale Barrier for the Electronic Structure Problem in Ab-Initio Molecular Dynamics
Robert Schade, Tobias Kenter, Hossam Elgabarty +3
The non-orthogonal local submatrix method applied to electronic-structure based molecular dynamics simulations is shown to exceed 1.1 EFLOP/s in FP16/FP32 mixed floating-point arit…
Towards Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms
Robert Schade, Tobias Kenter, Hossam Elgabarty +8
We push the boundaries of electronic structure-based \textit{ab-initio} molecular dynamics (AIMD) beyond 100 million atoms. This scale is otherwise barely reachable with classical…
A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K
Michael Lass, Robert Schade, Thomas D. Kühne +1
Electronic structure calculations based on density-functional theory (DFT) represent a significant part of today's HPC workloads and pose high demands on high-performance computing…
CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations
Thomas D. Kühne, Marcella Iannuzzi, Mauro Del Ben +36
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is…