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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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Showing 2022 · cond-mat.mtrl-sciShow all

2 papers · 2 filters

cond-mat.mtrl-sci2022★ 74 cited

Roadmap on Electronic Structure Codes in the Exascale Era

Vikram Gavini, Stefano Baroni, Volker Blum +38

Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state…

cond-mat.mtrl-sci2022

CP2K on the road to exascale

Thomas D. Kühne, Christian Plessl, Robert Schade +1

The CP2K program package, which can be considered as the swiss army knife of atomistic simulations, is presented with a special emphasis on ab-initio molecular dynamics using the s…