Introduction to Atomistix ToolKit and Virtual NanoLab

Atomistix ToolKit (ATK) gives you access to a powerful set of modeling tools for investigating a variety of systems:

  • Density Functional Theory
  • Semi-Empirical Tight Binding
  • Classical Potentials
  • Non-Equilibrium Green’s Functions

In this tutorial we will give a short introduction to the basic workflow of setting up an ATK calculation and analyzing the results using the graphical user interface Virtual NanoLab (VNL).


VNL is designed with ease-of-use in mind – you can focus on the properties of the system under investigation, and let the software handle the details of preparing input files for the calculations, running them, and analyzing the resulting data.



We will assume that a working copy of VNL and ATK has already been installed, as described in the Installation Guide.

Table of Contents (click them to start!):

vnlintro introexample1 introexample2 introexample3

During the tutorial we use some convenient mouse and keyboard hotkeys, illustrated by the symbols shown below: