Band Theory of Crystals

1. Fourier Transforms and Plane-Wave Expansions

Binder | Materials Cloud Tool osscar-qmcourse

This notebook shows interactively how discrete Fourier series can represent a function with a limited number of plane-wave components. This notebook focuses on a simple example (much simpler than a complete DFT calculation) in order to help the reader focus on the essential aspects of such a representation.

one quantum well

2. Norm-conserving Pseudopotentials

Binder | Materials Cloud Tool osscar-qmcourse

The pseudopotential method is a technique used to construct an effective ionic potential that includes both the effects of the nucleus and of the core electrons, allowing one to consider explicitly only the valence electrons. This notebook demonstrates a method to construct norm-conserving pseudopotentials and displays them interactively, together with the resulting pseudowavefunctions.

pseudopotential