Intro to DFT - Day 2: Density-functional practice - Nicola Marzari

An introduction to calculations using the total energy, planewaves, pseudopotential method. Suitable for everyone that wants to learn how to perform a DFT calculation. A self-learning handout and a virtual machine with pre-installed open-source quantum-simulation codes are also available - we'll use Quantum ESPRESSO.
Slides and other downloads: www.materialsc...
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[@ignaciomartinalliati6293]

3:01 Book recommendations
4:56 Recap from talk 1
8:00 XC hole in LDA
16:18 XC functionals
22:16 One-e differential eqs as linear algebra problem
37:05 Variational principle as a non-linear minimisation problem
39:32 Choice of basis sets
44:16 Bravais and reciprocal lattices
54:30 Bloch’s Theorem
1:07:03 Plane wave expansion and cutoff
1:28:39 Brillouin zone integration
1:45:39 Pseudopotentials
2:02:41 Smearing
2:18:10 Summary for homework
2:21:10 Self-consistency scheme
Thanks for these talks!

[@jessaimon]

I can't find the right words to express how much am I grateful to Prof. Marzari for this lecture. It is amazing, I'm finally understanding concepts that were giving me the hardest time

[@gggggggggggg31]

Fantastic resource👌, thanks Prof Marzari 🙌🏼

[@yuyan9443]

Thank you for uploading! Learn a lots