74 citations · 180 across the 16 of their papers we have counts for
Showing cond-mat.mtrl-sciShow all
2 papers · 1 filter
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…