DOE OSTI · code-54883
Octopus
Abstract
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.
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Strubbe, David, Alberdi, Joseba, Andrade, Xavier, Castro, Alberto, Dannert, Tilman, De Giovannini, Umberto, Delgado Gran, Alain, Helbig, Nicole, Huebener, Hannes, Jestaedt, Rene, Jornet-Somoza, Joaquim, Lebedeva, Irina, Marques, MiguelA.L., Nogueira, Fernando, Oliveira, Micael, Rozzi, CarloAndrea, Rubio, Angel, Shinde, Ravindra, Theophilou, Iris, Varas, Alejandro, Verstraete, Matthieu, Wopperer, Philipp, Lorenzen, Florian, Appel, Heiko, Sakko, Arto, Nitsche, Danilo. 2015-05-26. Octopus. https://doi.org/10.11578/dc.20210416.63
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