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https://docs.quantumatk.com/scientificpublications/referencing.html
[1] S. Smidstrup, T. Markussen, P. Vancraeyveld, J. Wellendorf, J. Schneider, T. Gunst, B. Vershichel, D. Stradi, P. A. Khomyakov, U. G. Vej-Hansen, M.-E. Lee, S. T. Chill, F. Rasmussen, G. Penazzi, F. Corsetti, A. Ojanpera, K. Jensen, M. L. N. Palsgaard, U. Martinez, A. Blom, M. Brandbyge, and K. Stokbro, “QuantumATK: An integrated platform of electronic and atomic-scale modelling tools”, J. Phys.: Condens. Matter 32, 015901 (2020). arXiv: 1905.02794v2.
DFT
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).
SG15 pseudo-potentials: M. Schlipf and F. Gygi, Optimization algorithm for the generation of ONCV pseudopotentials, Comp. Phys. Comm. 196, 36 (2015).
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).
SemiEmpirical
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).
https://docs.quantumwise.com/tutorials/dftb_atkse/dftb_atkse.html
NEGF
- 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).
- 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).
- 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).
- 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).
- 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.
- 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).
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 085007 (28pp) (2017). https://docs.quantumwise.com/manual/ATKForceField.html
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 085007 (28pp) (2017).
Interface builder in NanoLab: D. Stradi, L. Jelver, S. Smidstrup and K. Stokbro, Method for determining optimal supercell representation of interfaces, IOP Publishing, J. Phys.: Condens. Matter 29, 185901 (7pp) (2017).
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).