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

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