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Electronic structure based on time-dependent density functional theory

'octopus' is a computer package for the simulation of the electron-ion dynamics of finite systems in one and three dimensions under the influence of time-dependent electromagnetic fields. The electronic degrees of freedom are treated quantum mechanically within the time-dependent Kohn-Sham formalism, while the ions are handled classically. All quantities are expanded in a regular mesh in real-space; the simulations are performed in real-time. 'octopus' can also obtain static properties like ground-state geometries or static polarizabilities although it is not optimzed for this). The method employed proved quite reliable and general, and has been successfully used to calculate linear and non-linear absorption spectra, harmonic spectra, laser induced fragmentation, etc. of a variety of systems, from small clusters to medium sized quantum dots.



Verified by

Verified on


Verified by

Kelly Hopkins

Verified on

7 December 2009

Leaders and contributors

David Strubbe Contributor
Xavier Andrade Maintainer
Micael Oliveira Contributor
Alberto Castro Contributor
Danilo Nitsche Contributor
Carlo Rozzi Contributor
Miguel A. L. Marques Maintainer
Heiko Appel Contributor

Resources and communication

AudienceResource typeURI
DeveloperVCS Repository Webviewhttp://www.tddft.org/svn/octopus/trunk
Ruby (Ref)https://rubygems.org/gems/octopus
Savannah (Ref)https://savannah.nongnu.org/projects/octopus

Software prerequisites


"Ruby (Ref)" is not in the list (General, Help, Bug Tracking, Support, Developer) of allowed values for the "Resource audience" property.

"Savannah (Ref)" is not in the list (General, Help, Bug Tracking, Support, Developer) of allowed values for the "Resource audience" property.

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