Introduction

Octopus is a pseudopotential real space package that simulates the electron-ion dynamics of one, two, and three-dimensional finite systems subject to time-dependent electromagnetic fields. The program is based on time-dependent density functional theory (TDDFT) in the Kohn-Sham scheme. 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.

For more information about Octopus, visit the Octopus official website.

Programming languages: C/C++

Brief description: a piece of quantum mechanics simulation software.