JDFTx  1.0.0
New outline for tutorials

Tutorial Style:

  • All tutorials will use gbrv pseudopotentials for reproducibility
  • They are meant for a first-time user/ black box user
  • They should be short, with single concepts introduced in each one
  • Doxygen markdown turns plaintext into lists, headers, etc.
  • An image produced by the tutorial can be placed near the top of the page

List of Tutorials

  • Molecules
    • A first calculation
      • Electronic minimization of a water molecule in a 20 bohr box; introduce dump
    • Coulomb truncation
      • A water molecule in a 20 bohr box
      • xyzToIonPos opt script
    • Scripting tutorial
      • Altering the box size used with coulomb truncated calc with bash substitution
    • Ionic Minimization
      • Water molecule, in appropriately sized box; introduce initial-state
    • Vibrations
    • Solvation of water molecule
    • Solvation of cations/anions
    • VDW(?)
  • Solids
    • BZ sampling, etc with references
    • Band structure calculations
    • Lattice Optimization
    • Phonons
    • DFT+U
  • Surfaces
    • Coulomb Truncated slabs
    • Solvation on surfaces
    • Electrochemistry- fixed electron chemical potential calculations