Electron dynamics surrounding the X line in asymmetric magnetic reconnection
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Geophysical Research"
DOI: 10.1002/2017ja023969
Abstract: Electron dynamics surrounding the X-line in magnetopause-type asymmetric reconnection is investigated using a two-dimensional particle-in-cell simulation. We study electron properties of three characteristic regions in the vicinity of the X-line. The fluid properties, velocity distribution… read more here.
Keywords: electron dynamics; line; dynamics surrounding; electron ... See more keywords
Electron Dynamics Within the Electron Diffusion Region of Asymmetric Reconnection
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Geophysical Research"
DOI: 10.1002/2017ja024524
Abstract: Abstract: We investigate the agyrotropic nature of electron distribution functions and their substructure to illuminate electron dynamics in a previously reported electron diffusion region (EDR) ev ... read more here.
Keywords: electron dynamics; diffusion region; electron diffusion;
An open‐source framework for analyzing N‐electron dynamics. II. Hybrid density functional theory/configuration interaction methodology
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.24896
Abstract: In this contribution, we extend our framework for analyzing and visualizing correlated many‐electron dynamics to non‐variational, highly scalable electronic structure method. Specifically, an explicitly time‐dependent electronic wave packet is written as a linear combination of… read more here.
Keywords: electron dynamics; methodology; framework analyzing; chemistry ... See more keywords
Symplectic integrators with adaptive time step applied to runaway electron dynamics
Sign Up to like & getrecommendations! Published in 2019 at "Numerical Algorithms"
DOI: 10.1007/s11075-018-0636-6
Abstract: Studying the dynamics of runaway electrons has theoretical and practical significance. As the system is highly relativistic, multi-scale and nonlinear, accurate and efficient numerical methods with long-term stability are necessary. In this paper, we develop… read more here.
Keywords: electron dynamics; runaway electron; step; adaptive time ... See more keywords
First-principles calculations for attosecond electron dynamics in solids
Sign Up to like & getrecommendations! Published in 2021 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2020.110274
Abstract: Nonequilibrium electron dynamics in solids is an important subject from both fundamental and technological points of view. The recent development of laser technology has enabled us to study ultrafast electron dynamics in the time domain.… read more here.
Keywords: physics; principles calculations; first principles; electron ... See more keywords
Electron Dynamics with the Time-Dependent Density Matrix Renormalization Group.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c01048
Abstract: In this work, we simulate the electron dynamics in molecular systems with the time-dependent density matrix renormalization group (TD-DMRG) algorithm. We leverage the generality of the so-called tangent-space TD-DMRG formulation and design a computational framework… read more here.
Keywords: electron dynamics; matrix; time; time dependent ... See more keywords
Time-Resolved Excited-State Analysis of Molecular Electron Dynamics by TDDFT and Bethe–Salpeter Equation Formalisms
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.1c00211
Abstract: In this work, a theoretical and computational set of tools to study and analyze time-resolved electron dynamics in molecules, under the influence of one or more external pulses, is presented. By coupling electronic-structure methods with… read more here.
Keywords: electron dynamics; time; time resolved; bethe salpeter ... See more keywords
Theoretical Approach for Electron Dynamics and Ultrafast Spectroscopy (EDUS)
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c00674
Abstract: In this manuscript, we present a theoretical framework and its numerical implementation to simulate the out-of-equilibrium electron dynamics induced by the interaction of ultrashort laser pulses in condensed-matter systems. Our approach is based on evolving… read more here.
Keywords: spectroscopy; electron dynamics; theoretical approach; ultrafast spectroscopy ... See more keywords
Electron Dynamics in Hybrid Perovskites Reveal the Role of Organic Cations on the Screening of Local Charges.
Sign Up to like & getrecommendations! Published in 2022 at "Nano letters"
DOI: 10.1021/acs.nanolett.2c00001
Abstract: The large tolerance of hybrid perovksites to the trapping of electrons by defects is a key asset in photovoltaic applications. Here, the ionic surface terminations of CH3NH3PbI3 are employed as a testbed to study the… read more here.
Keywords: organic cations; cations screening; role organic; electron dynamics ... See more keywords
Unraveling the Ultrafast Hot Electron Dynamics in Semiconductor Nanowires
Sign Up to like & getrecommendations! Published in 2021 at "ACS Nano"
DOI: 10.1021/acsnano.0c08101
Abstract: Hot electron relaxation and transport in nanostructures involve a multitude of ultrafast processes whose interplay and relative importance are still not fully understood, but which are relevant for future applications in areas such as photocatalysis… read more here.
Keywords: unraveling ultrafast; electron dynamics; time; ultrafast hot ... See more keywords
Shedding light on proton and electron dynamics in [FeFe] hydrogenases.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.9b13075
Abstract: [FeFe] hydrogenases are highly efficient catalysts for reversible dihydrogen evolution. H2 turnover involves different catalytic intermediates including a recently characterized hydride state of the active site (H-cluster). Applying cryogenic infrared and electron paramagnetic resonance spectroscopy… read more here.
Keywords: electron dynamics; fefe hydrogenases; electron; proton electron ... See more keywords