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About: Octopus (software)     Goto   Sponge   NotDistinct   Permalink

An Entity of Type : dbo:Software, within Data Space : dbpedia.org associated with source document(s)

Type: software New Facet based on Instances of this Class

Octopus is a software package for performing Kohn‍–‍Sham density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations. Octopus employs pseudopotentials and real-space numerical grids to propagate the Kohn‍–‍Sham 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.