ONETEP Tutorials

Contents:

  • Introduction
  • Tutorial 1: Setting up Simple ONETEP Calculations
  • Tutorial 4: Geometry optimization
  • Tutorial 5: Analysis and visualization
  • Tutorial 6: Time-Dependent DFT
  • 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: ASE ONETEP interface
  • Tutorial 14: Electron Energy Loss Spectroscopy in ONETEP
ONETEP Tutorials
  • Welcome to the ONETEP Tutorials!
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Welcome to the ONETEP Tutorials!

Contents:

  • Introduction
  • Tutorial 1: Setting up Simple ONETEP Calculations
  • Tutorial 4: Geometry optimization
  • Tutorial 5: Analysis and visualization
  • Tutorial 6: Time-Dependent DFT
  • 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: ASE ONETEP interface
  • Tutorial 14: Electron Energy Loss Spectroscopy in ONETEP

PDF version of all tutorials

Note: A pdf version of the tutorials can be downloaded here

Indices and tables

  • Index

  • Module Index

  • Search Page

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