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.
- 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