lectures and exercises on DFT & related topics (G. B. Bachelet)
1st hour (Monday, February 25, 2019)
Introduction to this part of the course: theory and typical computational tools: home-made atomic codes, VESTA, Quantum Espresso (QE), possibly also Gaussian.

2nd & 3rd hour (Friday, March 1, 2019)
Pseudopotential theory, first 19 out of 48 slides (~26 MB) NB: these slides are password protected and contain lots of useful links.

4nd & 5th hour (Friday, March 8, 2019)
Getting familiar with periodic crystals: sc, fcc, bcc, CsCl, rocksalt, diamond and zincblende structures with VESTA.

6th & 7th hour (Friday, March 15, 2019)
Pseudopotential theory, slides 19-23 (~26 MB); a refresher on Bloch's theorem and plane-wave basis sets, which implies perfect control of Fourier series and transforms. [with F. Surra]

8th & 9th hour (Friday, March 22, 2019)
Pseudopotential theory, slides 19-23 (~26 MB); a refresher on Bloch's theorem and plane-wave basis sets, which implies perfect control of Fourier series and transforms. [with M. Lentini e M. Rozzi]

10th & 11th hour (Monday, March 25, 2019)
Pseudopotential theory, slides 24-27 (~26 MB); nonlocal pseudopotentials, model pseudopotentials. [with M. Lentini e M. Rozzi]

12th & 13th hour (Monday, March 29, 2019)
The homogeneous electron gas (summary: first lines of this page; underlying theory: here). Physical origin and mathematical expression of nonlocal (ℓ-dependent) ionic pseudopotentials (here an article with some useful formulae and references).

14th & 15th hour (Friday, April 5, 2019)
Plane-wave matrix elements of nonlocal (ℓ-dependent) ionic pseudopotentials (obtained by expanding each plane wave as an infinite sum of spherical waves ) no longer depend on the GG′ difference, but separately on k+G and on k+G′; the alternative of separable (aka "fully nonlocal" pseudopotentials) may be computationally convenient (see e.g. here). [with M. Rozzi]