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.
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
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Open Source Software package available from Massachusetts Institute of Technology at the following URL; http://www.tddft.org/programs/octopus/wiki/index.php/Main_Page
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