Schedule

Updated October, 4th, 2021

Schedule for the SIESTA School

	Monday	Tuesday	Wednesday	Thursday	Friday
8:30 - 9:00	Official Opening	Pseudopotentials. General theory	Computation of Overlap and Hamiltonian matrices in SIESTA	Molecular dynamics and relaxations	LDA+U (youtube lecture borrowed from Nicola Spaldin
9:00 - 9:30	Overview of SIESTA
9:30 - 10:00
10:00 - 10:30		Virtual Coffe Break	Virtual Coffe Break	Virtual Coffe Break	Virtual Coffe Break
10:30 - 11:00	Virtual Coffe Break	Basis sets: General theory	k-point sampling. Self-consistent cycles. Convergence criteria	Phonons and vibrational structures	Wannierization
11:00 - 11:30	Nicola Seriani. Introduction to DFT. General overview	Basis sets: Numerical Atomic Orbitals
11:30 - 12:00				Omololu Akin Ojo. Superconductivity from Machine Learning and Electronic Structure	How to: get SIESTA , and compile SIESTA in your local machine
12:00 - 12:30
12:30 - 13:00	How to run SIESTA. Introduction to the fdf and the input file	Lunch	Lunch	Lunch	Lunch
13:00 - 13:30
13:30 - 14:00	Lunch	Exercises on pseudopotentials: Access to ATOM tutorial Exercises on pseudopotentials: Generation and tests	Exercises on the computation of: - Visualization of the charge density: the case of bulk Si - Band structures - Density of states - Fat bands	Exercises on molecular dynamics and relaxations	Exercises on LDA+U
14:00 - 14:30
14:30 - 15:00	First runs of SIESTA: simple molecules. The H2 molecule The H2O molecule The CH4 and CH3 molecules
15:00 - 15:30
15:30 - 16:00		Virtual Coffe Break	Virtual Coffe Break	Virtual Coffe Break	Virtual Coffe Break
16:00 - 16:30	Virtual Coffe Break	Exercises on basis sets: The default basis set Convergence of the basis set with size Control of the range of the first-zeta: the energy shift Control of the range of the second-zeta: the split norm Increasing the angular flexibility: polarization orbitals Full control of the parameters of the basis: the PAO.Block Automatic optimization of the parameters: the Simplex method How to plot the radial parts of the atomic orbitals	Exercises on visualization of the charge density. Further exercises on solids Converging the sampling in k-points: the case of metallic Al Converging the sampling in k-points: the case of insulating BaTiO3 Converging the Mesh Cutoff	Exercises on phonons and vibrational structure Phonons at Gamma and Born effective charges for SrTiO3 Making a movie with the phonons of Benzene Phonon spectrum of bulk Si	Exercises on Wannierization
16:30 - 17:00	First runs of SIESTA: simple solids Insulating SrTiO3 Insulating MgO and metallic Al
17:00 - 17:30
17:30 - 18:00
18:00 - 18:30	Richard Martin's welcome				Official closing