GPAW
  • Features and algorithms
  • Installation
  • Documentation
    • Manual
    • Command-line tools
    • Advanced topics
      • LCAO Mode
      • Parallel runs
      • Convergence Issues
      • Restart files
      • The residual minimization method
      • Orthogonalizing the wave functions
      • External potential
      • XC Functionals
        • Exchange and correlation functionals
        • Exact exchange
        • Range separated functionals (RSF)
        • RPA correlation energy
        • TPSS notes
        • vdW-DF and BEEF-vdW
        • libvdwxc
        • van der Waals correction
        • Quasi-non-local exchange correlation approxmation
      • Exact exchange
      • RPA correlation energy
      • Advanced Poisson solvers
      • Keldysh Green functions
      • Time-dependent density-functional theory (TDDFT)
      • Ehrenfest dynamics (TDDFT/MD) - Theory
      • Ehrenfest dynamics (TDDFT/MD)
      • Classical electrodynamics
      • Bethe-Salpeter Equation - Theory
      • Quasi-particle spectrum in the GW approximation: theory
      • Localised electrostatic charges in non-uniform dielectric media: Theory
      • Delta Self-Consistent Field
      • Density Of States
      • X-Ray Absorption Spectroscopy (XAS)
      • Density Mixing
      • SCF Convergence Evaluation
      • Command line interface
      • Note on electrostatic potential
      • Eigenvalues of core states
      • Grids
      • Setup generation
    • Literature
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GPAW
index | modules | gitlab | page source

XC FunctionalsΒΆ

  • Exchange and correlation functionals
    • Libxc
    • Calculation of GGA potential
    • Uniform 3D grid
    • PAW correction
  • Exact exchange
    • Self-consistent finite-difference implementation
    • Non self-consistent plane-wave implementation
  • Range separated functionals (RSF)
    • Introduction
    • Implementation
    • Simple usage
    • Improving results
    • Tuning \(\gamma\)
    • linear response TDDFT
  • RPA correlation energy
    • Parameters
    • Convergence
  • TPSS notes
    • Kinetic energy density
  • vdW-DF and BEEF-vdW
    • Doing a vdW-DF calculation
    • BEEF-vdW functional
  • libvdwxc
  • van der Waals correction
    • Calculating the S26 test set
  • Quasi-non-local exchange correlation approxmation
    • Using QNA
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