ATK is a first-principles electronic structure program capable of modeling electrical properties of nanoscale systems coupled to semi-infinite electrodes. In short, the key features in ATK are
Calculation of electrical properties of nanoscale devices
Access to advanced DFT algorithms
Supports molecular systems, bulk and periodic systems, and two-probe systems
Python-based NanoLanguage scripting environment.
For the user, who wants to start using ATK and NanoLanguage right away, each of the subsequent sections provide you with a short quick tour highlighting the key elements used when constructing NanoLanguage scripts. Feel free to jump straight to the first example Calculating molecular properties.
On the other hand, if you seek a more in-depth discussion of NanoLanguage usage, we encourage you to examine Introduction to ATK and Introduction to NanoLanguage. Another relevant access point for novice users can be found in the many tutorial examples accompanying this manual.