Atomistix ToolKit Feb 12, 2009
Atomistix ToolKit is a state-of-the-art first-principles code with a unique ability to compute current-voltage characteristics of nanoscale devices such as nanotubes, graphene, molecular wires, etc.
Atomistix ToolKit (ATK) is a software package with a DFT-based engine and a GUI (Virtual NanoLab), linked together by a Python-based scripting language (NanoLanguage). In addition to being able to compute the electronic structure of molecules and periodic systems, ATK has a unique capability to study open systems, where a finite bias is applied between two electrodes. From these calculations, it is possible to extract the quantum tunneling current. This means that ATK can be used to investigate novel electronics application in carbon nanotubes, graphene, molecular electronics, etc, and to study complex interfaces, including high-k materials and magneto-tunnel junctions. A focus of the development of the code is the ability to handle large-scale systems, meaning several thousand atoms.