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Octopus
Jul 20, 2023
Scientific program aimed at the ab initio virtual experimentation
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.
For optimal execution performance Octopus is parallelized using MPI and OpenMP and can scale to tens of thousands of processors. It also has support for graphical processing units GPUs through OpenCL and CUDA.
Checkout these related ports:
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