Octopus (software)
| Octopus | |
|---|---|
| Stable release | 16.3
/ October 21, 2025 |
| Written in | Fortran, C, C++, CUDA |
| Type | Computational chemistry |
| License | GNU General Public License |
| Website | octopus-code |
| Repository | |
Octopus is an open-source software package for performing Kohn–Sham density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations.
Octopus employs pseudopotentials and real-space numerical grids to propagate the Kohn–Sham orbitals in real time under the influence of time-varying electromagnetic fields. Specific functionality is provided for simulating one-, two-, and three-dimensional systems. Octopus can calculate static and dynamic polarizabilities and first hyperpolarizabilities, static magnetic susceptibilities, absorption spectra, and perform molecular dynamics simulations with Ehrenfest and Car–Parrinello methods.
The code is written predominantly in Fortran and is released under the GPL. It supported multiple levels of parallelism using OpenMPI and MPI on the CPU as well as CUDA and ROCm (via HIP) on the GPU.
The latest version 16.3 was released on October 21, 2025. As of version 16, Octopus introduces enhanced GPU parallelization and support for hybrid functionals.