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We describe a method and its implementation for calculating electronic structure and electron transport without approximating the structure using periodic super-cells. This effectively removes spurious periodic images and interference effects. Our method is based on already established methods readily available in the non-equilibrium Green function formalism and allows for non-equilibrium transport. We present examples of a N defect in graphene, finite voltage bias transport in a point-contact to graphene, and a graphene-nanoribbon junction. This method is less costly, in terms of CPU-hours, than the super-cell approximation.
In this paper, we investigate theoretically the spin-orbit torque as well as the Gilbert damping for a two band model of a 2D helical surface state with a Ferromagnetic (FM) exchange coupling. We decompose the density matrix into the Fermi sea and Fe
We present novel methods implemented within the non-equilibrium Green function code (NEGF) transiesta based on density functional theory (DFT). Our flexible, next-generation DFT-NEGF code handles devices with one or multiple electrodes ($N_ege1$) wit
We developed a micromagnetic method for modeling magnetic systems with periodic boundary conditions along an arbitrary number of dimensions. The main feature is an adaptation of the Ewald summation technique for evaluation of long-range dipolar inter
The solution of differential problems, and in particular of quantum wave equations, can in general be performed both in the direct and in the reciprocal space. However, to achieve the same accuracy, direct-space finite-difference approaches usually i
Continuum solvation methods can provide an accurate and inexpensive embedding of quantum simulations in liquid or complex dielectric environments. Notwithstanding a long history and manifold applications to isolated systems in open boundary condition