GPAW
  • Features and algorithms
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    • Articles on the PAW formalism
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      • Manual
      • Occupation number smearing
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      • Isotropic and anisotropic hyperfine coupling paramters
      • Advanced topics
        • LCAO Mode
        • Parallel runs
        • Convergence Issues
        • Restart files
        • The residual minimization method
        • Orthogonalizing the wave functions
        • External potential
        • XC Functionals
        • Exact exchange
        • RPA correlation energy
        • Advanced Poisson solvers
        • 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
        • Maximum Overlap Method
        • Density Of States
        • Electron-phonon coupling
        • X-Ray Absorption Spectroscopy (XAS)
        • Density Mixing
        • Command line interface
        • Note on electrostatic potential
        • Eigenvalues of core states
        • Grids
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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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