Octopus
Scientific program for ab initio virtual experimentation using DFT, TDDFT, Maxwell-TDDFT, and QEDFT.
What it does
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.
- 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
- Category
- Scientific models
- Users
- Computational scientists, Quantum chemistry researchers, Physics researchers
- Public API
- Not offered
- Deployment
- Self-hosted
Not yet disclosed: platforms, languages and support channels.
Pricing
- Free plan$0
Prices as published by Octopus, checked Oct 2026.
Security and compliance
No security details published yet
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