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20172024
most citedCP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations

4.5k citations · 4.6k across the 10 of their papers we have counts for

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Showing 2022 · physics.comp-phShow all

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physics.comp-ph2022★ 2 cited

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…