Octopus is a computational physics program for studying electronic structure and the interaction of matter with electromagnetic fields. It specialises in real-space numerical methods and time-dependent density-functional theory, making it useful for investigating how electrons respond to external perturbations.
The software can model atoms, molecules, clusters and periodic materials. Researchers use it to calculate electronic ground states, optical response, excited-state dynamics and other properties that arise from the quantum behaviour of electrons.
A defining feature of Octopus is its real-space representation of electronic quantities. Instead of relying exclusively on atom-centred basis functions, calculations can use spatial grids adapted to the geometry and numerical accuracy required by the problem.
The program supports both stationary electronic calculations and simulations in which electronic states evolve over time. This allows scientists to investigate absorption spectra, strong-field effects, laser-driven dynamics and coupled electron-ion motion within a unified computational environment.
Octopus is particularly useful in computational materials science, theoretical chemistry and research into ultrafast processes. Its numerical framework also supports parallel calculations for larger physical systems.
This is free and open source software.
Key Features
- Ground-state calculations using density-functional theory.
- Real-time propagation using time-dependent density-functional theory.
- Real-space grid representations of electronic wavefunctions.
- Calculations for finite systems and periodic materials.
- Local, semilocal and selected advanced exchange-correlation approximations.
- Optical absorption spectra and electronic response properties.
- Linear-response calculations using multiple numerical approaches.
- Nonlinear optical response and high-harmonic generation studies.
- Ehrenfest dynamics for coupled electronic and nuclear motion.
- Spin-dependent and noncollinear calculations.
- External electric and electromagnetic field modelling.
- Norm-conserving pseudopotential support.
- Configurable spatial discretisation and boundary conditions.
- Parallelisation across spatial domains and electronic states.
- Tools for examining calculated densities, orbitals and spectra.
Website: octopus-code.org
Support:
Developer: Alberto Castro, Heiko Appel, Angel Rubio, Florian Lorenzen, Miguel A. L. Marques, Micael Oliveira, Carlo Andrea Rozzi, Xavier Andrade, Danilo Nitsche and contributors
License: GNU General Public License v2.0
Octopus is written in Fortran. Learn Fortran with our recommended free books and free tutorials.
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