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Accurate atomistic first-principles calculations of electronic stopping
ArticleAbstract: We show that atomistic first-principles calculations based on real-time propagation within time-depePalabras claves:Autores:Alfredo A. Correa, Kanai Y., Schleife 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:scopusQuantum dynamics simulation of electrons in materials on high-performance computers
ArticleAbstract: Advancement in high-performance computing allows us to calculate properties of increasingly complexPalabras claves:computational materials science, high-performance computing, Hpc, quantum electron dynamics, scientific computingAutores:Alfredo A. Correa, Anisimov V., Draeger E.W., Kanai Y., Schleife A.Fuentes:scopusRole of Surface Termination on Hot Electron Relaxation in Silicon Quantum Dots: A First-Principles Dynamics Simulation Study
ArticleAbstract: The role of surface termination on phonon-mediated relaxation of an excited electron in quantum dotsPalabras claves:electron relaxation, Fewest switches surface hopping, quantum dots, silicon, surface passivationAutores:Alfredo A. Correa, Kanai Y., Reeves K., Schleife A.Fuentes:scopusPlane-wave pseudopotential implementation of explicit integrators for time-dependent Kohn-Sham equations in large-scale simulations
ArticleAbstract: Explicit integrators for real-time propagation of time-dependent Kohn-Sham equations are compared rePalabras claves:Autores:Alfredo A. Correa, Draeger E.W., Kanai Y., Schleife A.Fuentes:scopus