GPAW
  • Features and algorithms
  • Installation
  • Documentation
    • Basic usage
    • Advanced topics
    • Theory
      • Introduction to PAW
      • Articles on the PAW formalism
      • Residual minimization method
      • Orthogonalizing the wave functions
      • Density Mixing
      • Direct Minimization Methods
      • Eigenvalues of core states
      • Planewaves and exact exchange
      • Localised electrostatic charges in non-uniform dielectric media: Theory
      • Note on electrostatic potential
      • Linear dielectric response of an extended system: theory
      • Quasi-particle spectrum in the GW approximation: theory
      • Bethe-Salpeter Equation - Theory
      • X-Ray Absorption Spectroscopy (XAS)
      • Ehrenfest dynamics (TDDFT/MD) - Theory
      • Raman spectroscopy
      • Solvated Jellium (constant-potential electrochemistry)
    • Introduction to GPAW internals
    • Command line interface
    • GPU
    • The gpaw.gpu module
    • Fake cupy library
    • CuPy enabled container objects
    • GPU-aware MPI
    • Utilities
    • Reports, presentations, and theses using gpaw
  • Tutorials and exercises
  • Atomic PAW Setups
  • Release notes
  • Contact
  • Frequently Asked Questions
  • Development
  • Summer schools
  • Workshops
  • Bugs!
GPAW
index | modules | gitlab | page source

TheoryΒΆ

Theory in order of abstraction.

  • Introduction to PAW
  • Articles on the PAW formalism
  • Residual minimization method
  • Orthogonalizing the wave functions
  • Density Mixing
  • Direct Minimization Methods
  • Eigenvalues of core states
  • Planewaves and exact exchange
  • Localised electrostatic charges in non-uniform dielectric media: Theory
  • Note on electrostatic potential
  • Linear dielectric response of an extended system: theory
  • Quasi-particle spectrum in the GW approximation: theory
  • Bethe-Salpeter Equation - Theory
  • X-Ray Absorption Spectroscopy (XAS)
  • Ehrenfest dynamics (TDDFT/MD) - Theory
  • Raman spectroscopy
  • Solvated Jellium (constant-potential electrochemistry)
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