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 - Part 1: Running SIESTA
• A First Encounter - Part 2: Choosing your level of theory
• Basis set optimization
• Basis sets - Tips and tricks
• The real-space grid
• Sampling of the BZ with k-points
• The self-consistent-field cycle
• Analysis tools
• Structural optimization using forces and stresses
• Vibration modes and phonons
• Spin Polarization and Magnetism
• First crystals

Intermediate and Advanced Topics

This section provides deeper introductions to relevant topics.

• Advanced analysis of the electronic structure
• Molecular Dynamics
• 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 introduction

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