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Electron dynamics in extended systems within real-time time-dependent density-functional theory
ArticleAbstract: Abstract: Due to a beneficial balance of computational cost and accuracy, real-time time-dependent dPalabras claves:2d materials, Computation/computing, METAL, Quantum effects, Radiation effects, SemiconductingAutores:Alfredo A. Correa, Andrade X., Baczewski A.D., Constantinescu E., dos Santos T.P., Kanai Y., Kononov A., Lee C.W., Modine N., Robinson B., Schleife A., Yao Y.Fuentes:scopusEffect of chemical disorder on the electronic stopping of solid solution alloys
ArticleAbstract: The electronic stopping power of nickel-based equiatomic solid solutions alloys NiCr, NiFe and NiCoPalabras claves:Autores:Alfredo A. Correa, Andrade X., Quashie E.E., Ullah R.Fuentes:scopusDirectional dependency of electronic stopping in nickel, projectile’s excited charge state and momentum transfer
ReviewAbstract: We studied the directional dependency of electronic stopping power of swift light ions in nickel usiPalabras claves:Autores:Alfredo A. Correa, Andrade X., Quashie E.E.Fuentes:scopusNegative differential conductivity in liquid aluminum from real-time quantum simulations
ArticleAbstract: The conduction of electricity in materials is usually described by Ohm’s law, which is a first orderPalabras claves:Autores:Alfredo A. Correa, Andrade X., Hamel S.Fuentes:scopusOctopus, 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: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