GPAW
  • Features and algorithms
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    • Basics and structure optimization
    • Energetics
    • Electronic structure
    • Electrostatics and -dynamics
    • Magnetic properties
    • Molecular dynamics
    • Optical response
    • Vibrational properties
    • Wave functions and charge transfer
      • Plotting wave functions
      • Kohn-Sham wavefunctions of the oxygen atom and CO molecule
      • Obtaining all-electron wave functions and electrostatic potential
      • Getting the all-electron density
      • Charge Analysis
      • Interface to Wannier90
      • Wannier Functions
    • Frequently asked exercise questions
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GPAW
index | modules | gitlab | page source

Wave functions and charge transferΒΆ

  • Plotting wave functions
    • Creating a wave function file
    • Creating wave function cube files
  • Kohn-Sham wavefunctions of the oxygen atom and CO molecule
  • Obtaining all-electron wave functions and electrostatic potential
    • Wave functions
    • Electrostatic potential
    • Pseudo density
  • Getting the all-electron density
    • Example: NaCl
  • Charge Analysis
    • Bader
    • Hirshfeld
  • Interface to Wannier90
    • Wannier functions of GaAs
    • Fermi surface of Cu
    • Berry curvature and anomalous Hall conductivity of Fe
  • Wannier Functions
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