ATK in Education: Concepts of professional atomic-scale modeling

ATK is an ideal tool for demonstrating the principles of atomic-scale modeling in general, and transport studies in particular. The students can become acquainted with a professional atomic-scale modeling tool, and can get to grips with some of the fundamental challenges in the work-flow:

• Constructing a model for the problem at hand
• Setting up a corresponding geometry to represent the model
• Optimizing the structure, if needed
• Choosing a numerical model and the relevant parameters for it
• Post-processing and analysis; computing and visualizing observables
• Assessing the quality and reliability of the computed results

In addition, in advanced classes one can naturally introduce the students to the concepts of quantum transport calculations - the speciality of ATK!

• Make connections with simple models by looking at perfect nanotubes or linear metallic chains
• Introduce defects and study their influence on the transmission
• Go beyond the basics and study current-voltage characteristics of molecular electronic systems, tunnel-magnetoresistance in magnetic tunnel junctions, rectification in graphene nanoribbons
• And much more!

Moreover, Python is become a very popular language within physics and chemistry. By inspecting the input scripts the students can quickly learn the basic syntax and semantics of Python, and get started developing more advanced geometry setups and analysis functions.

Working with ATK also provides a simple way to go beyond the basic toy models in the teaching of fundamental quantum mechanics, and instead study realistic atomic systems. Moreover, there are ample chances for discussion in class the basic concepts of density-functional theory, and how these may influence the quality and reliability of the results.