Referencing

If you are preparing an article using VNL-ATK, please read the instructions below on how to cite the software properly. All publications where VNL-ATK software has been used should include:

✦ ✍ 1. A reference to the version of the software used: Atomistix Toolkit version XXXX.X, Synopsys QuantumWise A/S (www.quantumwise.com).

✦ ✍ 2. The most important methodology papers listed below.

CITING ATK-DFT (Density Functional Theory)
S. Smidstrup, D. Stradi, J. Wellendorff, P. A. Khomyakov, U. G. Vej-Hansen, M-E. Lee, T. Ghosh, E. Jónsson, H. Jónsson, and K. Stokbro, First-principles Green's-function method for surface calculations: A pseudopotential localized basis set approach, Phys. Rev. B 96, 195309 (2017). Abstract
SG15 pseudo-potentials: M. Schlipf and F. Gygi, Optimization algorithm for the generation of ONCV pseudopotentials, Comp. Phys. Comm. 196, 36 (2015). Abstract

PseudoDojo pseudo-potentials: M. J. van Setten, M. Giantomassi, E. Bousquet, M. J. Verstraete, D. R. Hamann, X. Gonze and G. M. Rignanese, The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table, Comp. Phys. Comm. 226, 226 (2018). Abstract
CITING ATK-SE (SEMI-EMPIRICAL MODELS)
K. Stokbro, D. E. Petersen, S. Smidstrup, A. Blom, M. Ipsen and K. Kaasbjerg, Semiempirical model for nanoscale device simulations, Phys. Rev. B 82, 075420 (2010). Abstract

Built-in parameter sets in ATK-SE: References can be found here.
CITING Non-Equilibrium Green's Function (NEGF) METHOD

M. Brandbyge, J. L. Mozos, P. Ordejón, J. Taylor, and K. Stokbro, Density-functional method for nonequilibrium electron transport, Phys. Rev. B 65, 165401 (2002). Abstract

2-Probe Setup: D. Stradi, U. Martinez, A. Blom, M. Brandbyge, K. Stokbro, General atomistic approach for modeling metal-semiconductor interfaces using density functional theory and nonequilibrium Green's function, Phys. Rev. B 93, 155302 (2016). Abstract

1-Probe Setup (for surface calculations): S. Smidstrup, D. Stradi, J. Wellendorff, P. A. Khomyakov, U. G. Vej-Hansen, M-E. Lee, T. Ghosh, E. Jónsson, H. Jónsson, and K. Stokbro, First-principles Green's-function method for surface calculations: A pseudopotential localized basis set approach, Phys. Rev. B 96, 195309 (2017). Abstract

Special Thermal Displacement (STD)-Landauer method for including electron-phonon scattering effects: T. Gunst, T. Markussen, M. L. N. Palsgaard, K. Stokbro, and M. Brandbyge, First-principles electron transport with phonon coupling: Large scale at low cost, Phys. Rev. B 96, 161404(R) (2017). Abstract

Photo-current module: M. Palsgaard, T. Markussen, T. Gunst, M. Brandbyge, K. Stokbro, Efficient first-principles calculation of phonon assisted photocurrent in large-scale solar cell devices, arXiv: 1801.03683v1. Abstract

Spintronics simulations: J. M. Marmolejo-Tejada, K. Dolui, P. Lazić, P. Chang, S. Smidstrup, D. Stradi, K. Stokbro, B. Nikolić, Proximity band structure and spin textures on both sides of topological insulator/ferromagnetic-metal interface and their charge transport probes, Nano Lett. 17,5626 (2017). Abstract
CITING ATK-FORCEFIELD

J. Schneider, J. Hamaekers, S. T. Chill, S. Smidstrup, J. Bulin, R. Thesen, A. Blom, and K. Stokbro, ATK-ForceField: a new generation molecular dynamics software package, IOP Publishing, Modelling Simul. Mater. Sci. Eng. 25 (2017) 085007 (28pp). Abstract

Built-in potential parameter sets: References can be found here: here.
CITING Virtual NanoLab (VNL)

J. Schneider, J. Hamaekers, S. T. Chill, S. Smidstrup, J. Bulin, R. Thesen, A. Blom, and K. Stokbro, ATK-ForceField: a new generation molecular dynamics software package, IOP Publishing, Modelling Simul. Mater. Sci. Eng. 25 (2017) 085007 (28pp). Abstract

Interface builder in VNL: D. Stradi, L. Jelver, S. Smidstrup and K. Stokbro, Method for determining optimal supercell representation of interfaces, IOP Publishing, J. Phys.: Condens. Matter 29 (2017) 185901 (7pp). Abstract

Nudged Elastic Band (NEB) simulation set-up using Image-dependent-Pair-Potential (IDPP): S. Smidstrup, A. Pedersen, K. Stokbro, and H. Jónsson, Improved initial guess for minimum energy path calculations, The Journal of Chemical Physics 140, 214106 (2014). Abstract