a package for performing and automating Koopmans functional calculations

Contents

• About
• Quick start
• Theory
  • Quasiparticle energies, piecewise linearity, and Koopmans’ theorem
  • Koopmans functionals
  • The key ingredients in a Koopmans calculation
  • The Koopmans workflows
  • Limitations
  • Related methods
• Installation
  • Downloading
  • Installing
• The input file
  • The workflow block
  • The atoms block
  • The kpoints block
  • The pseudopotentials block
  • The calculator_parameters block
  • The convergence block
  • The plotting block
  • The ml block
• How to run
  • Running via python
  • Parallelism
  • Pseudopotentials
• Modules
  • The workflow module
• Tutorials
  • Tutorial 1: the ionization potential and electron affinity of ozone
  • Tutorial 2: the band structure of bulk silicon (calculated via a supercell)
  • Tutorial 3: the band structure of ZnO (calculated with explicit k-points)
  • Tutorial 4: running convergence tests
  • Tutorial 5: using machine learning to predict the screening parameters of water molecules
• Support and feedback
• References
  • Selected references
  • All references
• Useful links
  • koopmans
  • Quantum Espresso
  • EPFL