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 may be effectively eliminated.
- 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).