5.8k citations · 10.9k across the 41 of their papers we have counts for
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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…
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…
General atomistic approach for modeling metal-semiconductor interfaces using density functional theory and non-equilibrium Green's function
Daniele Stradi, Umberto Martinez, Anders Blom +2
Metal-semiconductor contacts are a pillar of modern semiconductor technology. Historically, their microscopic understanding has been hampered by the inability of traditional analyt…
Improved initial guess for minimum energy path calculations
Søren Smidstrup, Andreas Pedersen, Kurt Stokbro +1
A method is presented for generating a good initial guess of a transition path between given initial and final states of a system without evaluation of the energy. An objective fun…