A New Freely-Downloadable Hands-on Density-Functional Theory Workbook Using a Freely-Downloadable Version of deMon2k

TL;DR

This paper introduces a free, practical DFT workbook designed for students to learn and explore density-functional theory using a downloadable version of deMon2k, enhancing hands-on education and research readiness.

Contribution

It presents a new, freely-available DFT workbook that facilitates practical learning and exploration of quantum chemistry for students at the undergraduate and master's levels.

Findings

Effective in teaching DFT concepts to students

Encourages exploration of program options and theory limitations

Serves as a bridge to research-level problems

Abstract

One of us (MEC) developed a hands-on workbook for density-functional theory (DFT) during the summer of 2020. The idea was to have something that could be used to provide practical teaching for students at the Masters or advanced undergraduate level that would be free, could be used on a student's own personal computer, and would complement formal course work. The workbook is also very much intended to encourage students to explore program options, discover theory limitations, puzzle out what to do when the program does not work as expected, and to help students transition to thinking and using quantum chemistry programs as a researcher might do. After describing the structure of the workbook, we describe how the workbook has been used thus far as a teaching tool and as a useful step towards research-level problems.