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Updated: Aug 29, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Accurate Rydberg excitations from the local density approximation
Adam Wasserman1, Neepa T Maitra, Kieron Burke
1Department of Chemistry and Chemical Biology, Rutgers University, 610 Taylor Road, Piscataway, New Jersey 08854, USA.
Abstract:
Despite the incorrect asymptotic behavior of its potential, the time-dependent local density approximation can yield accurate optical spectra. The oscillator strengths of Rydberg excitations appear in the calculated spectrum as continuum contributions with excellent optical intensity. We explain why, illustrate this for the neon and helium atoms, and also discuss when such calculations of the optical response will be inaccurate.
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