Søren Smidstrup

TL;DR: QuantumATK as discussed by the authors is an integrated set of atomic-scale modelling tools developed since 2003 by professional software engineers in collaboration with academic researchers, which enable electronic-structure calculations using density functional theory or tight-binding model Hamiltonians, and also offers bonded or reactive empirical force fields in many different parametrizations.

TL;DR: The computational effort in finding the minimum energy path with DFT was reduced by a factor ranging from 50% to an order of magnitude by using an IDPP path as the initial path.

TL;DR: In this paper, a pseudopotential localized basis set (PLBS) is used to model the surface of a semi-infinite solid with a surface region coupled to an electron reservoir, thereby overcoming several fundamental drawbacks of the traditional slab approach.

TL;DR: In this paper, a semi-empirical model for calculating electron transport in atomic-scale devices is presented, which is an extension of the extended H\"uckel method with a selfconsistent Hartree potential that models the effect of an external bias and corresponding charge rearrangements in the device.

TL;DR: ATK-ForceField as discussed by the authors is a software package for atomistic simulations using classical interatomic potentials and is implemented as a part of the Atomistix ToolKit (ATK), which is a Python programming environment that makes it easy to create and analyze both standard and highly customized simulations.