Logo
  • About
  • Quick start
  • Theory
  • Installation
  • The input file
  • How to run
  • Modules
  • Tutorials
  • Support and feedback
  • References
  • Useful links
koopmans
  • Contents
  • Edit on GitHub

Koopmans logo

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
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