215 citations · 537 across the 10 of their papers we have counts for
Showing 2023Show all
2 papers · 1 filter
cond-mat.mtrl-sci2023
SurfFlow: high-throughput surface energy calculations for arbitrary crystals
Firat Yalcin, Michael Wolloch
We introduce SurfFlow, an open-source high-throughput workflow package designed for automated first-principles calculations of surface energies in arbitrary crystals. Our package o…
cond-mat.mtrl-sci2023★ 87 cited
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Emanuele Bosoni, Louis Beal, Marnik Bercx +42
In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter phys…