Welcome to the ONETEP Tutorials!
Contents:
- Introduction
- Tutorial 1: Setting up Simple ONETEP Calculations
- Tutorial 2: ASE ONETEP interface
- Tutorial 3: Setting up Spin-Polarised Calculations
- Tutorial 4: Geometry optimization
- Tutorial 5: Analysis and visualization
- Tutorial 6: Time-Dependent DFT
- Tutorial 7: Spectral Function Unfolding
- Tutorial 8: Implicit solvation, visualisation and properties: Protein-ligand free energy of binding for the T4 lysozyme
- Tutorial 9: DFT+\(U\) on strongly correlated magnetic materials: A case study on antiferromagnetic Hematite
- 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: Electron Energy Loss Spectroscopy in ONETEP
- Tutorial 14: Density Functional Tight Binding in ONETEP
- Tutorial 15: First principles calculation of \(U\) and \(J\)
PDF version of all tutorials
Note: A pdf version of the tutorials can be downloaded here