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Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems
ArticleAbstract: Over the last few years, extraordinary advances in experimental and theoretical tools have allowed uPalabras claves:Autores:Alfredo A. Correa, Andrade X., Appel H., Borca C.H., Buchholz F., Castro A., Corni S., De Giovannini U., Delgado A., Eich F.G., Flick J., Gil G., Gomez A., Helbig N., Hübener H., Jestädt R., Jornet-Somoza J., Larsen A.H., Le Breton G., Lebedeva I.V., Lüders M., Marques M.A.L., Ohlmann S.T., Oliveira M.J.T., Pipolo S., Rampp M., Rozzi C.A., Rubio A., Sato S.A., Schäfer C., Strubbe D.A., Tancogne-Dejean N., Theophilou I., Welden A.Fuentes:scopusMassively parallel first-principles simulation of electron dynamics in materials
ArticleAbstract: We present a highly scalable, parallel implementation of first-principles electron dynamics coupledPalabras claves:Blue Gene/Q, Electron dynamics, Explicit time integration, TDDFTAutores:Alfredo A. Correa, Andrade X., Bhatele A., Draeger E.W., Gunnels J.A., Schleife A.Fuentes:scopusInq, a Modern GPU-Accelerated Computational Framework for (Time-Dependent) Density Functional Theory
ArticleAbstract: We present inq, a new implementation of density functional theory (DFT) and time-dependent DFT (TDDFPalabras claves:Autores:Alfredo A. Correa, Andrade X., Kartsev A., Lindenberg A., Ogitsu T., Pemmaraju C.D., Rajpurohit S., Tan L.Z., Xiao J.Fuentes:scopus