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Research Highlight

High energy inelastic scattering simulated in “real-time”

High energy inelastic scattering simulated in “real-time”
The generalized oscillator strength function 𝑓(𝒒,𝜔) plotted here for a hypothetical “ring” of equally spaced hydrogen atoms, showing features characteristic of 1-dimensional plasmon dispersion.

Scientific Achievement

A novel time-domain quantum electronic dynamics method was developed to evaluate broad-band momentum-resolved cross-sections for electronic excitations of nanomaterials due to inelastic scattering

 

Significance and Impact

The development enables efficient simulation of momentum-resolved EELS and non-resonant X-ray Raman spectra of finite and aperiodic (nano)materials with first principles TDDFT-level accuracy.

 

Research Details

  • The time-domain method was implemented in NWChem’s “real-time” time-dependent density functional theory module and validated against a frequency-domain method also implemented in NWChem.
  • Results reveal the finite size effects in dispersion relations for many-body electronic excitations in nanomaterials

 

D.B. Lingerfelt, et al., Journal of Chemical Theory and Computation 18 (12), 7093-7107 (2022). DOI:10.1021/acs.jctc.2c00882