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  • Features and algorithms
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    • Manual
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      • LCAO Mode
      • Parallel runs
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      • Restart files
      • The residual minimization method
      • Orthogonalizing the wave functions
      • External potential
      • XC Functionals
      • Exact exchange
      • RPA correlation energy
      • Advanced Poisson solvers
      • Keldysh Green functions
      • Time-dependent density-functional theory (TDDFT)
        • Time-propagation TDDFT
        • Time-propagation TDDFT with LCAO
        • Linear response TDDFT
        • Linear response TDDFT 2 - indexed version
        • Linear dielectric response of an extended system: theory
        • Induced density oscillations and electric near field from 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
      • Command line interface
      • Note on electrostatic potential
      • Eigenvalues of core states
      • Grids
      • Setup generation
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GPAW
index | modules | gitlab | page source

Time-dependent density-functional theory (TDDFT)¶

Currently two different approaches are available:

  • Time-propagation TDDFT
    • Ground state
    • Optical photoabsorption spectrum
    • Fourier transformed density and electric near field
    • Time propagation
    • TDDFT reference manual
  • Time-propagation TDDFT with LCAO
    • Real-time propagation of LCAO functions
    • Example usage
    • General notes about basis sets
    • Parallelization
    • Modular analysis tools
    • Advanced tutorials
    • References
  • Linear response TDDFT
    • Ground state
    • Calculating the Omega Matrix
    • Extracting the spectrum
    • Testing convergence
    • Analysing the transitions
    • Relaxation in the excited state
    • Quick reference
  • Linear response TDDFT 2 - indexed version
    • Ground state
    • Calculating response matrix and spectrum
    • Restarting, recalculating and analyzing spectrum
    • Quick reference
  • Linear dielectric response of an extended system: theory
    • Introduction
    • Non-interacting density response function
    • Interacting density response function
    • Dielectric function and its relation to spectra
    • The f-sum rule
    • Optical limit (q -> 0)
    • Hilbert Transform
    • PAW terms
  • Induced density oscillations and electric near field from TDDFT
    • Time-propagation TDDFT
    • Linear response TDDFT (Casida’s equation)
    • References
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