skip to main content
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.
  1. and previous work by Joseba Alberdi, Xavier Andrade, Alberto Castro, Tilman Dannert, Umberto De Giovannini, Alain Delgado Gran, Nicole Helbig, Hannes Huebener, Rene Jestaedt, Joaquim Jornet-Somoza, Irina Lebedeva, Miguel A.L. Marques, Fernando Nogueira, Micael Oliveira, Carlo Andrea Rozzi, Angel Rubio, Ravindra Shinde, Iris Theophilou, Alejandro Varas, Matthieu Verstraete, Philipp Wopperer, Florian Lorenzen, Heiko Appel, Arto Sakko, Danilo Nitsche
Publication Date:
OSTI Identifier:
Report Number(s):
DOE Contract Number:
Resource Type:
Software Revision:
Software Package Number:
Software Package Contents:
Open Source Software package available from Massachusetts Institute of Technology at the following URL;
Software CPU:
Open Source:
Source Code Available:
Research Org:
Massachusetts Institute of Technology
Sponsoring Org:
Country of Publication:
United States

To initiate an order for this software, request consultation services, or receive further information, fill out the request form below. You may also reach us by email at: .

OSTI staff will begin to process an order for scientific and technical software once the payment and signed site license agreement are received. If the forms are not in order, OSTI will contact you. No further action will be taken until all required information and/or payment is received. Orders are usually processed within three to five business days.

Software Request