quick start

2 Topics
setting the stage

11 Topics
density functional theory

24 Topics
crystallography

8 Topics
geometry optimization

18 Topics
electronic structure

8 Topics
chemical bonding

8 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
*If you follow this course in sync with the live classes (September-December), then this chapter is your main content for week 7 of the fall term (see the due dates).*

DFT has been developed by theoretical condensed matter physicists, before it became sufficiently mature to enter the area of materials science. As a consequence, some of the natural ingredients of DFT codes originate from the field of electronic structure theory. You’ll inevitably get into contact with these concepts if you read about DFT calculations, even if you focus on applied papers. Therefore, it is very useful to have a basic understanding of those.

If you are a physicist, then the topics of this chapter will feel familiar (although I bet they are presented in a way that you may find surprising). If you are a chemist or a material scientist, then you will get closer to condensed matter theory then ever before (but no worries, we try hard to present it in a way that makes sense to you).

Going thoroughly through this chapter, will take you about 1h40m.

In the separate hands-on section (let’s play) you learn how to calculate a band structure and a density of states picture for a crystal. This task is integrated in the tasks of this week, and will not require additional work this week.

If you participate in the project, don’t forget to submit this week your second milestone.

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