Introductory Tutorials

Introductory tutorials below will help you get started and enable you to set up and analyze your first calculations using the QuantumATK NanoLab graphical user interface.

• Geometry Optimization
• Band Structure, Projected Density of States and Effective Mass Calculations
• Optical Property Calculations
• Molecular Dynamics Simulations for Generating Amorphous Structures
• NEGF Simulations of Electron Transport in Devices

Workflow, input and output files from the tutorials above can be found in the Example Project of the QuantumATK X-2025.06 release or can be downloaded from the tutorial pages.

1. Open QuantumATK NanoLab.

2. Click on Projects.

3. Double-click on the Example Project - X-2025.06.

   

4. Click on the Workflow Builder to inspect/rerun all the simulation workflows used in the above introductory tutorials.

   

5. Click on the Data View -> Data Sources to find dedicated folders for each tutorial, containing input (.py) and output files (.hdf5).