lectures and exercises on DFT & related topics (G.B. Bachelet)
1st hour (Friday March 10, 2017)

Introduction to this part of the course and expected computationa tools: home-made atomic codes, Quantum Espresso (QE), Gaussian.

2nd & 3rd hour (Monday March 13, 2017)

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).

4th & 5th hour (Monday March 20, 2017)

More self-consistent calculations (from the same tutorial) for different values of the lattice constant: total energies, bulk modulus, anharmonicity and zero-temperature thermal expansion are in good agreement with the corresponding experimental values.

6th & 7th hour (Monday March 27, 2017)

Theoretical and algorithmic basis for self-consistent calculations of the electronic structure of atoms, molecules and solids: start with the Hartree theory and its computer implementation for the (simplest) case of a neutral helium atom; with an attractive central potential (example: the hydrogen electron), for any energy there are two (non-normalizable) solutions of the radial Schödinger equation, one regular in the origin and the other regular at infinity, which become coincident and normalizable when the energy equals the eigenvalues of the discrete spectrum of bound states.

8th & 9th hour (Monday April 3, 2017)

More on the Hartree atom in the example of neutral helium: radial logarithmic grid (as opposed to evenly spaced grid), classical turning point, mismatch of the logarithmic derivative as a basis for the estimate of the error in the energy eigenvalue (based on notes and related fortran and C codes for the Hartree neutral helium atom.

10th & 11th hour (Monday April 10, 2017)

Hands-on computer exercises on the Hartree neutral helium atom.