339 citations · 341 across the 2 of their papers we have counts for
3 papers · 1 filter
On Simulating Thin-Film Processes at the Atomic Scale Using Machine Learned Force Fields
S. Kondati Natarajan, J. Schneider, N. Pandey +2
Atomistic modeling of thin-film processes provides an avenue not only for discovering key chemical mechanisms of the processes but also to extract quantitative metrics on the event…
QuantumATK: An integrated platform of electronic and atomic-scale modelling tools
Søren Smidstrup, Troels Markussen, Pieter Vancraeyveld +19
QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by professional software engineers in collaboration with academic researchers. While different…
First-principles Green's-function method for surface calculations: a pseudopotential localized basis set approach
Søren Smidstrup, Daniele Stradi, Jess Wellendorff +7
We present an efficient implementation of a surface Green's-function method for atomistic modeling of surfaces within the framework of density functional theory using a pseudopoten…