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Octopus is a computer package aimed at the simulation of the electron-ion dynamics of finite systems, both in one and three dimensions, under the influence of time-dependent electromagnetic fields.

The electronic degrees of freedom are treated quantum mechanically within the time-dependent Kohn-Sham formalism, while the ions are handled classically. All quantities are expanded in a regular mesh in real space, and the simulations are performed in real time.

Although not optimized for that purpose, the program is also able to obtain static properties like ground-state geometries, or static polarizabilities. The method employed proved quite reliable and general, and has been successfully used to calculate linear and non-linear absorption spectra, harmonic spectra, laser induced fragmentation, etc. of a variety of systems, from small clusters to medium sized quantum dots.

Nuclei are described classically as point particles. Electron-nucleus interaction is described within the Pseudopotential approximation.

 Octopus 4.1.2

Free to download



Alberto Castro, Heiko Appel, Angel Rubio, Florian Lorenzen, Miguel A.L. Marques, Micael Oliveira, Carlo Andrea Rozzi, Xavier Andrade, Danilo Nitsche


System Requirements
libxc 2.0.2


Manual, Tutorial, FAQ, Mailing Lists

Selected Reviews:

Features include:

  • Theory:
    • Density Functional Theory for ground-state calculations
      • LDA, GGA and OEP functionals available through libxc
    • Time-dependent DFT for response
  • Systems:
    • Works in 1D, 2D and 3D
    • 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)
    • 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
  • 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)
  • 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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Last Updated Tuesday, October 14 2014 @ 02:25 PM EDT

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