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).

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Theory

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

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

  • Through time-propagation
    • Static polarizabilities
    • Absorption spectra (singlet, triplet)
  • Marc Casida's formulation of response
    • Electronic excitations
  • Sterheimer (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
    • Phonon spectra
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Non-linear response - Dynamics

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