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Ab initio engines

General information

Code homepage: https://octopus-code.org/documentation/13/

Full documentation: https://octopus-code.org/documentation/13/manual/

Source code: https://octopus-code.org/documentation/13/manual/install/

Detailed information

Short description: Octopus is a scientific program aimed at the ab initio virtual experimentation on a hopefully ever-increasing range of system types. Electrons are described quantum-mechanically within density-functional theory (DFT), in its time-dependent form (TDDFT) when doing simulations in time. Nuclei are described classically as point particles. Electron-nucleus interaction is described within the pseudopotential approximation.