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
\(J\)
ONETEP Tutorials
Index
Index