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

Basics of Siesta

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

• A first encounter with Siesta
• First crystals
• Pseudopotentials
• Basis sets
• Basis set optimization
• The real-space grid
• Sampling of the BZ with k-points
• The self-consistent-field cycle
• Structural optimization using forces and stresses
• Vibration modes and phonons
• Magnetism

Intermediate and Advanced Topics

This section provides deeper introductions to relevant topics.

• Molecular Dynamics
• Spin-Orbit coupling
• Polarization calculations with the Berry-phase approach
• DFT+U calculations
• Time-Dependent Density-Functional Theory
• Wannier functions
• Generation and testing of pseudopotentials
• Advanced analysis of the electronic structure
• Introduction to sisl
• Advanced topics in phonons
• The Lua scripting engine
• Calculation of optical properties
• Computing magnetic interaction parameters with TB2J
• Simulation of STM images
• Nudged Elastic Band (NEB) Calculations
• Band Unfolding in Siesta
• SIESTA Deployment Options
• AiiDA Siesta