Q. What calculations can be performed with SIESTA?

A. With SIESTA, you can perform the following calculations.

  • Energy Calculations: Compute ground state energy, total energy, and free energy of materials.
  • Structural Optimization: Optimize atomic positions to find the most stable structure of a material.
  • Electronic Structure Calculations: Analyze the electronic structure of materials by calculating band structures and density of states (DOS).
  • Mechanical Properties: Calculate bulk modulus, elastic constants, and stress-strain curves to study the mechanical behavior of materials.
  • Vibrational Properties: Analyze vibrational modes and phonon spectra, and calculate properties such as phonon density of states.
  • Ab-initio Molecular Dynamics: Perform molecular dynamics simulations to study atomic movements and structural changes over time.