octopus

v 12.1 Updated: 1 month, 1 week ago

A real-space (time-dependent) density-functional theory code.

Octopus is a scientific program aimed at 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.

https://octopus-code.org

To install octopus, paste this in macOS terminal after installing MacPorts

sudo port install octopus

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