Practical Introduction to SIESTA (under development)

SIESTA is an open source software to simulate electronic structure of atomistic systems with many atoms. We can use this software to calculate electronic properties of 2D materials, as electronic band structure, density of states, elastic coefficients, piezoelectric coefficients among other physical and chemical properties. In this tutorial, we will start from the SIESTA installation in a Linux, and play with various ab initio simulations related to 2D quantum materials.

Table of contents

  1. Installing SIESTA
  2. First simulation with SIESTA
  3. Geometry optimization
  4. Total-energy data analysis
  5. Volumetric data analysis
  6. Molecular modeling
  7. Simulating solids
  8. Optimizing simulations
  9. Electronic band structure
  10. Decomposing electronic bands
  11. Density of states
  12. Spin polarization and magnetism
  13. Bond analysis (COOP and COHP)
  14. Edge effects and nanoribbons
  15. Mechanical properties
  16. Optical properties
  17. Supercell, defects and dopings
  18. Phonons with SIESTA and PHONOPY
  19. Transition state theory
  20. First-principles Molecular Dynamics
  21. SIESTA in a cloud