Atomistix ToolKit

Atomistix ToolKit, ATK, is a first principles electronic structure program capable of modeling electrical properties of nanostructured systems coupled to semi-infinite electrodes (using non-equilibrium Green's functions). The key features are calculation of electrical properties of nanoscale devices, access to advanced DFT algorithms, support for molecular systems, bulk and periodic systems, and two probe systems. In addition there is a Python-based scripting environment.