Xavier Andrade edited Octopus.tex  over 9 years ago

Commit id: 7632b11643f3819a0eec8c9a08d71526c3bd1bec

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The original purpose of Octopus was to perform real-time TDDFT propagations, a method that have been recently proposed at the time for the calculation of excited states properties~\cite{Yabana_1996}. Beyond this original feature, over the time the code has become able to perform many types of calculations of ground-state and excited-states properties of electronic systems. These includes the standard features of a modern electronic strucure package and some more esoteric capabilities.  We note that due to space contraints some features present in Octopus are not covered by this article, for example the posibility of simulating molecules under electrostatic enviroments\cite{Olivares_Amaya_2011}, a modified Ehrenfest approach for the calculation of adiabatic  molecular dynamics\cite{Alonso_2008,Andrade_2009}, molecular collisions~\cite{Avenda_o_Franco_2012} or the use of compressed sensing to speed up calculations~\cite{Andrade_2012}. Octopus is publicly and freely available under the GPL free/open-source license, this includes all the releases as well as the development version. The code is written using the principles of object oriented programming. This means that the code is quite flexible and modular. It provides a full toolkit for code developers to perform the operations required for the implementation of electronic structure properties.