Skip to content

Welcome to ONETEP's Tutorials!

This is a privately maintained repository of tutorials of ONETEP. The aim of this repository is to make the tutorial easier to read by including additional tutorials and using mkdocs.

Contents:

  • Tutorial 1: Setting up Simple ONETEP Calculations
  • Tutorial 4: Geometry optimization
  • Tutorial 5: DFT+U on strongly correlated magnetic materials: A case study on antiferromagnetic Hematite
  • Tutorial 6: Time-Dependent DFT
  • Tutorial 8: Implicit solvation, visualisation and properties: Protein-ligand free energy of binding for the T4 lysozyme
  • Tutorial 9: Analysis and visualization
  • Tutorial 10: Simulation cell relaxation
  • Tutorial 11: Electrified electrode-electrolyte interfaces under potentiostatic control
  • Tutorial 12: Quantum embedding with (time-dependent) embedded mean-field theory: hydrogenation and excitations of pentacene
  • Tutorial 13: ASE ONETEP interface
  • Tutorial 14: Electron Energy Loss Spectroscopy in ONETEP