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20152026
most citedCP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations

4.5k citations · 4.7k across the 16 of their papers we have counts for

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cs.AR2023★ 1 cited

Computing and Compressing Electron Repulsion Integrals on FPGAs

Xin Wu, Tobias Kenter, Robert Schade +2

The computation of electron repulsion integrals (ERIs) over Gaussian-type orbitals (GTOs) is a challenging problem in quantum-mechanics-based atomistic simulations. In practical si…