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).