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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…
Accurate Sampling with Noisy Forces from Approximate Computing
Varadarajan Rengaraj, Michael Lass, Christian Plessl +1
In scientific computing, the acceleration of atomistic computer simulations by means of custom hardware is finding ever growing application. A major limitation, however, is that th…