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Massively 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:scopusSelf-interaction effects on charge-transfer collisions
ArticleAbstract: In this article, we investigate the role of the self-interaction error in the simulation of collisioPalabras claves:Autores:Alfredo A. Correa, Andrade X., Quashie E.E., Saha B.C.Fuentes:scopus