quick start

2 Topics
setting the stage

11 Topics
density functional theory

24 Topics
crystallography

8 Topics
geometry optimization

18 Topics
electronic structure

9 Topics
chemical bonding

7 Topics
elasticity

9 Topics
precision and accuracy

6 Topics
phonons and temperature

4 Topics
band gaps

2 Topics
let’s play!

17 Topics
project

8 Topics
The present chapter provides you with the basics of phonons, it gives you a guide on how the full phonon spectrum can be calculated with an auxiliary code to your DFT code (which requires quite some computing resources), and it shows how so-called soft modes can be used to predict structural phase transitions.

Not all of the available material is fine-tuned, but it should be sufficiently clean to meet its purpose.

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