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Updated: Feb 25, 2026

All-electronic Nanosecond-resolved Scanning Tunneling Microscopy: Facilitating the Investigation of Single Dopant Charge Dynamics
Published on: January 19, 2018
Attosecond Charge Migration with TDDFT: Accurate Dynamics from a Well-Defined Initial State
Adam Bruner1, Samuel Hernandez1, François Mauger2
1Department of Chemistry, Louisiana State University , Baton Rouge, Louisiana 70803, United States.
Abstract:
We investigate the ability of time-dependent density functional theory (TDDFT) to capture attosecond valence electron dynamics resulting from sudden X-ray ionization of a core electron. In this special case the initial state can be constructed unambiguously, allowing for a simple test of the accuracy of the dynamics. The response following nitrogen K-edge ionization in nitrosobenzene shows excellent agreement with fourth-order algebraic diagrammatic construction (ADC(4)) results, suggesting that a properly chosen initial state allows TDDFT to adequately capture attosecond charge migration. Visualizing hole motion using an electron localization picture (ELF), we provide an intuitive chemical interpretation of the charge migration as a superposition of Lewis dot resonance structures.
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