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Octopus
Scientific program for ab initio virtual experimentation using DFT, TDDFT, Maxwell-TDDFT, and QEDFT.
What is Octopus?
Scientific program for ab initio virtual experimentation using DFT, TDDFT, Maxwell-TDDFT, and QEDFT. Parallelized via MPI and OpenMP, with GPU support through OpenCL, CUDA, and HIP.
Product typeScientific Models
Pricingfree software, released under the GPL license · Free, Open Source
DeploymentSelf-hosted
APINot available
What teams use Octopus for
Ab initio virtual experimentation
Quantum chemistry calculations
Time-dependent density functional theory calculations
Linear response and optical spectra
Geometry optimization
Phonon and vibrational mode calculations
High-harmonic generation in solids
Photoelectron spectroscopy
Integrations and access
Platforms, integrations, and language support vary by plan and region. Confirm final requirements with the vendor.
Platforms
IntegrationsAPI and webhooks
Languages
Support
What reviewers say
Community reviewsReviews are owned and editable by their authors.
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Enterprise readiness
Compliance claims are normalized from current vendor documentation and independently reviewed by SOTA2.
Data retention:
Benchmarks and comparisons
Independent benchmarksStructured task results are being verified.
Side-by-side comparisonsComparison workspaces will be available in a later release.
