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Theoretical Approach for Electron Dynamics and Ultrafast Spectroscopy (EDUS).

Giovanni CistaroMikhail MalakhovJuan José Esteve-ParedesAlejandro José Uría-ÁlvarezRui E F SilvaFernando MartinJuan José PalaciosAntonio Picón
Published in: Journal of chemical theory and computation (2022)
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 in real time the density matrix of the system in reciprocal space. It considers excitonic and nonperturbative light-matter interactions. We show some relevant examples that illustrate the efficiency and flexibility of the approach to describe realistic ultrafast spectroscopy experiments. Our approach is suitable for modeling the promising and emerging ultrafast studies at the attosecond time scale that aim at capturing the electron dynamics and the dynamical electron-electron correlations via X-ray absorption spectroscopy.
Keyphrases
  • electron transfer
  • high resolution
  • electron microscopy
  • solar cells
  • single molecule
  • healthcare
  • energy transfer
  • quality improvement
  • molecular dynamics simulations
  • computed tomography
  • density functional theory