octopus

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.