GPAW
  • Features and algorithms
  • Installation
  • Documentation
  • Tutorials and exercises
    • Basics and structure optimization
    • Energetics
    • Electronic structure
    • Electrostatics and -dynamics
      • Dipole-layer corrections in GPAW
      • Jellium
      • Bare Coulomb potential for hydrogen
      • Muon Site
      • Continuum Solvent Model (CSM)
      • Solvated Jellium Method (SJM)
      • Static polarizabilty in finite systems
    • Magnetic properties
    • Molecular dynamics
    • Optical response
    • Vibrational properties
    • Wave functions and charge transfer
    • Local Orbitals
    • Frequently asked exercise questions
  • Atomic PAW Setups
  • Release notes
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  • Development
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GPAW
index | modules | gitlab | page source

Electrostatics and -dynamics

  • Dipole-layer corrections in GPAW
  • Jellium
    • Bulk
    • Surfaces
    • Other jellium geometries
  • Bare Coulomb potential for hydrogen
    • Using plane waves
    • Using a 1-d radial grid
  • Muon Site
    • MnSi calculation
    • Getting the maximum
  • Continuum Solvent Model (CSM)
    • Theoretical Background
    • Usage Example: Ethanol in Water
    • References
  • Solvated Jellium Method (SJM)
    • A simple Au(111) slab
    • Relaxing the slab and adsorbate
    • A faster route: simultaneous potential and structure optimization
    • Finding a barrier (NEB/DyNEB)
    • Constant-charge mode
  • Static polarizabilty in finite systems
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