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. ¹
Octopus is free software, released under the GPL license
This version is installed and currently available
on environment hpc-env/8.3:
To load the desired version of the module, use the command, e.g.
module load hpc-env 8.3 module load Octopus
Always remember: this command is case sensitive!
If you want to find out more about Octopus on the HPC cluster, you can use the following command after loading the module
Also, you can always type in
module spider Octopus
This will show you basic information e.g. a short description and the currently installed version.
The full documentation can be found here.