What Exciting Can Do

Groundstate properties

  • total energy
  • forces
  • electronic bandstructure
  • density of electronic states

Structural optimization

  • Full relaxation of atomic positions

Phonons

  • Phonon dispersions curves
  • Thermodynamical properties such as free energy, entropy, and specific heat
  • Density of phonon states

Excited states

  • Macroscopic dielectric function
  • RPA and ALDA loss function

Groundstate Calculations


Feature Tutorial(s) Input reference entry
total energy Energy vs. strain calculations, Convergence Test for Elastic Constants Groundstate
electronic bandstructure Energy vs. strain calculations
density of electronic states
total energy Tutorial link
total energy Tutorial link

Phonons


Feature Tutorial(s) Input reference entry
total energy Energy vs. strain calculations, Convergence Test for Elastic Constants Groundstate
electronic bandstructure Energy vs. strain calculations
density of electronic states
total energy Tutorial link
total energy Tutorial link
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