
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 
kpoint sampling. Selfconsistent 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 H_{2} molecule
The H_{2}O molecule
The CH_{4} and CH_{3} 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 firstzeta: the energy shift
Control of the range of the secondzeta: 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 kpoints: the case of metallic Al
Converging the sampling in kpoints: the case of insulating BaTiO_{3}
Converging the Mesh Cutoff

Exercises on phonons and vibrational structure
Phonons at Gamma and Born effective charges for SrTiO_{3}
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 SrTiO_{3}
Insulating MgO and metallic Al 
17:00  17:30 
17:30  18:00 
18:00  18:30 
Richard Martin's welcome 



Official closing 