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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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04/22/2020