octopus

Octopus is a software package for performing KohnSham density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations. Octopus employs pseudopotentials and real-space numerical grids to propagate the KohnSham orbitals in real time under the influence of time-varying electromagnetic fields. Specific functionality is provided for simulating one-, two-, and three-dimensional systems. Octopus can calculate static and dynamic polarizabilities and first hyperpolarizabilities, static magnetic susceptibilities, absorption spectra, and perform molecular dynamics simulations with Ehrenfest and Car–Parrinello methods. The code is written predominantly in Fortran, with some C and Perl. It is released under the GPL. The latest version 12.0 was released September 19, 2022.