GPAW
  • Features and algorithms
  • Installation
  • Documentation
    • Basic usage
    • Advanced topics
      • Spin-orbit coupling and non-collinear calculations
      • Advanced Poisson solvers
      • Constrained DFT (cDFT)
      • Delta Self-Consistent Field
      • DeltaCodesDFT - Comparing Solid State DFT Codes, Basis Sets and Potentials
      • External potential
      • Grids
      • Isotropic and anisotropic hyperfine coupling parameters
      • LCAO Mode
      • Maximum Overlap Method
      • Excited-State Calculations with Direct Optimization
      • Troubleshooting Excited-State Calculations with Direct Optimization
      • Excited State Calculations with Direct Optimization and Generalized Mode Following
      • Occupation number smearing
      • Orbital-free Density Functional Theory (OFDFT)
      • Scissors operator for LCAO mode
      • 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 approximation
      • Custom convergence criteria
      • Pipek-Mezey Wannier Functions
      • The Perdew-Zunger Self-Interaction Correction (PZ-SIC)
    • Theory
    • Introduction to GPAW internals
    • Reading GPAW’s log-file
    • Command line interface
    • GPU
    • The gpaw.gpu module
    • Fake cupy library
    • CuPy enabled container objects
    • Building GPAW with MAGMA support
    • Utilities
    • Electron localization function (ELF)
    • Reports, presentations, and theses using gpaw
  • Tutorials and exercises
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GPAW
index | modules | gitlab | page source

XC Functionals

  • Exchange and correlation functionals
    • Libxc
    • Known Problems
    • Technical details
  • Exact exchange
    • Self-consistent plane-wave implementation
    • Non self-consistent plane-wave implementation
    • Self-consistent finite-difference 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 approximation
    • Using QNA
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