Tutorials

This set of tutorials will guide you in the exploration of Siesta’s features.

Before you do anything else, start here. You need to set up your local working environment to follow the tutorial.

• Setting up the local working environment for the tutorial exercises

If you are interested in the theory behind some of these tutorials, you can have a look at the 2021 videolectures:

• Video Lectures

Basics of Siesta

This section is recommended for all beginners, and also as a refresher for more experienced users.

• A First Encounter with SIESTA
• Basis sets - Optimization
• Basis sets - Special cases
• The real-space grid
• Sampling of the BZ with k-points
• The self-consistent-field cycle
• Analysis tools
• Electronic Structure Analysis
• Structural optimization using forces and stress
• Molecular dynamics
• Vibration modes and phonons
• Spins, Magnetism, and Spin-Orbit Coupling
• First crystals

Intermediate and Advanced Topics

This section provides deeper introductions to relevant topics.

• Advanced analysis of the electronic structure
• Advanced topics in phonons
• Spin-Orbit coupling
• Polarization calculations with the Berry-phase approach
• DFT+U calculations
• Time-Dependent Density-Functional Theory
• Wannier functions
• Nudged Elastic Band (NEB) Calculations
• Band Unfolding in Siesta
• TranSIESTA

Advanced applications

• Calculation of optical properties
• Computing magnetic interaction parameters with TB2J
• Simulation of STM images

SISL, Lua and scripting

• Introduction to sisl
• The Lua scripting engine
• AiiDA Siesta