Features

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Octopus does many things in many different ways. This is a summary of what are the features that are currently implemented (some of them are only available in the development version).

Theory

  • Density Functional Theory for ground-state calculations
    • LDA, GGA, Meta-GGA and OEP functionals available through libxc
  • Time-dependent DFT for response

Systems

  • Works in 1, 2, and 3, and 4 dimensions
  • Periodic boundary conditions in 1, 2, or 3 directions (only for ground-state calculations)

Linear Response

  • Through time-propagation
    • Static polarizabilities
    • Absorption spectra (singlet, triplet)
  • Mark Casida's formulation of response
    • Electronic excitations
  • Sternheimer (frequency-dependent) linear-response formalism
    • Static and dynamic electric polarizabilities (including resonant response)
    • Static and dynamic electric first hyperpolarizabilities (including resonant response)
    • Static magnetic susceptibilities
    • Vibrational modes

Non-linear response - Dynamics

  • Ehrenfest dynamics for the nuclei
  • Real-time TDDFT propagation.
  • Emission spectra, harmonic generation
  • Optimal control theory
  • Car-Parrinello Molecular Dynamics

Technical

  • Norm-conserving pseudopotentials (most commonly used formats)
  • Real-space grid discretization (no basis sets)
  • Curvilinear coordinates
  • Parallelization in domains and in states
  • Runs both in single- and double-precision