74 citations · 180 across the 16 of their papers we have counts for
5 papers · 1 filter
Roadmap on Electronic Structure Codes in the Exascale Era
Vikram Gavini, Stefano Baroni, Volker Blum +38
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state…
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…
CP2K on the road to exascale
Thomas D. Kühne, Christian Plessl, Robert Schade +1
The CP2K program package, which can be considered as the swiss army knife of atomistic simulations, is presented with a special emphasis on ab-initio molecular dynamics using the s…
Multi-FPGA Designs and Scaling of HPC Challenge Benchmarks via MPI and Circuit-Switched Inter-FPGA Networks
Marius Meyer, Tobias Kenter, Christian Plessl
While FPGA accelerator boards and their respective high-level design tools are maturing, there is still a lack of multi-FPGA applications, libraries, and not least, benchmarks and…
Parallel Quantum Chemistry on Noisy Intermediate-Scale Quantum Computers
Robert Schade, Carsten Bauer, Konstantin Tamoev +3
A novel parallel hybrid quantum-classical algorithm for the solution of the quantum-chemical ground-state energy problem on gate-based quantum computers is presented. This approach…