lectures and exercises on DFT & related topics (G.B. Bachelet)
- 1st hour (March 2, 2018)
- Introduction to this part of the course and expected computationa tools: home-made atomic codes, Quantum Espresso (QE), Gaussian.
- 2nd & 3rd hour (March 12, 2018)
- Getting familiar with periodic crystals: sc, fcc, bcc, diamond and zincblende structures with VESTA.
- 4th & 5th hour (March 19, 2018)
- Bloch's theorem, plane waves, Hartree approximation: a refresher which implies perfect control of Fourier series and transforms. Why would a computer implementation of such a scheme be impractical, why and how core electrons are a problem.
- 6th & 7th hour (March 26, 2018)
- Total electronic energy vs. sum of single-particle eigenvalues in the Hartree approximation: the example of ground-state He atom (here
a complete set of theoretical-numerical tools)
- Ewald sums (see e.g. here,
here or here) and Brillouin-zone integration (see e.g. here or this quite good presentation).
- First part of a QE tutorial: self-consistent calculation of the electronic density and the total energy of crystalline silicon at the experimental lattice constant based on plane waves and pseudopotentials (input and output analysis and visualization via XCrysden).
- 8th & 9th hour (April 9, 2018)
- Second part of a QE tutorial: convergence tests, total energy versus plane-wave cutoff and Brillouin-zone sampling
- 10th & 11th hour (April 16, 2018)
Pseudopotential theory, first 27 out of 48 slides (~26 MB) NB: these slides are password protected and contain lots of useful links.