quick start

2 Topics
setting the stage

11 Topics
density functional theoryÂ

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 second part** your main content for week 10 of the fall term (see list of due dates).

You can do DFT calculations now. You can predict several properties of crystals, using quantum physics only. Yet, how reliable are your predictions? This question covers two other questions: (1) are your predictions technically/numerically correct? (2) and how close or how far is DFT expected to be from the true experimental value?

In this chapter, we will examine some answer to these questions. Going thoroughly through this chapter will take you about 1h30m.

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