6 citations · 6 across the 3 of their papers we have counts for
3 papers · 1 filter
Molecular Implementation of the Machine-Learned Skala Exchange-Correlation Functional in CP2K through GauXC
Franz Pöschel, Johann Pototschnig, Frederick Stein +6
Machine-learned exchange--correlation (XC) functionals offer a route to improve Kohn--Sham density-functional theory without incurring the cost of explicitly correlated electronic-…
Beyond the Dailey-Townes model: chemical information from the electric field gradient
G. Fabbro, J. Pototschnig, T. Saue
In this work, we reexamine the Dailey-Townes model by systematically investigating the electric field gradient (EFG) in various chlorine compounds, dihalogens, and the uranyl ion.…
Generating coupled cluster code for modern distributed memory tensor software
Jan Brandejs, Johann Pototschnig, Trond Saue
Using GPU-based HPC platforms efficiently for coupled cluster computations is a challenge due to heterogeneous hardware structures. The constant need to adapt software to these str…