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
ONETEP Tutorials
Index
Index
A
|
E
A
ASE_ONETEP_COMMAND
E
environment variable
ASE_ONETEP_COMMAND