1.9k citations · 3.4k across the 11 of their papers we have counts for
3 papers · 2 filters
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…
Method for determining optimal supercell representation of interfaces
Daniele Stradi, Line Jelver, Søren Smidstrup +1
The geometry and structure of an interface ultimately determines the behavior of devices at the nanoscale. We present a generic method to determine the possible lattice matches bet…
ATK-ForceField: A New Generation Molecular Dynamics Software Package
Julian Schneider, Jan Hamaekers, Samuel T. Chill +5
ATK-ForceField is a software package for atomistic simulations using classical interatomic potentials. It is implemented as a part of the Atomistix ToolKit (ATK), which is a Python…