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03/23/2023
Computing and Compressing Electron Repulsion Integrals on FPGAs
The computation of electron repulsion integrals (ERIs) over Gaussian-typ...
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05/29/2022
CP2K on the road to exascale
The CP2K program package, which can be considered as the swiss army knif...
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04/16/2021
Enabling Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms
We push the boundaries of electronic structure-based ab-initio molecular...
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06/15/2020
Efficient Ab-Initio Molecular Dynamic Simulations by Offloading Fast Fourier Transformations to FPGAs
A large share of today's HPC workloads is used for Ab-Initio Molecular D...
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04/22/2020
A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K
Electronic structure calculations based on density-functional theory (DF...
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07/19/2019
Accurate Sampling with Noisy Forces from Approximate Computing
In scientific computing, the acceleration of atomistic computer simulati...
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10/30/2017
A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices
We present the submatrix method, a highly parallelizable method for the ...
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03/07/2017