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
This course is designed in such a way that you can do all required DFT calculations on a normal laptop. However, if you want to go on to do your own research using DFT, you will quickly want to have access to more powerfull computing resources. Also for the project related to this course, better computing resources are useful (yet not strictly needed). Therefore, you are encouraged to explore how you can get access to dedicated computing resources at your university, or perhaps at your regional or national computing centre.

If you are a student at a university in Flanders, you can get access to the Flemish Supercomputer Centre. Instructions how to apply for an account, and how to use Quantum Espresso on these computers can be found here. Be aware that processing your request will take some time, hence you better do this at once. And to be sure there is no misunderstanding: this procedure is available only for students affiliated with a Flemish university. If that doesn’t apply to you, you should look for alternatives in your environment, or stick to your own laptop or pc.

When done, please let us know how this worked for you:

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