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scopus(8)
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:scopusElectron-phonon thermalization in a scalable method for real-time quantum dynamics
ArticleAbstract: We present a quantum simulation method that follows the dynamics of out-of-equilibrium many-body sysPalabras claves:Autores:Alfredo A. Correa, Kohanoff J.J., Rizzi V., Todorov T.N.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: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