X-ray absorption in insulators with non-Hermitian real-time time-dependent density functional theory
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Updated: Mar 30, 2026

Applying X-ray Imaging Crystal Spectroscopy for Use as a High Temperature Plasma Diagnostic
Published on: August 25, 2016
Ranelka G Fernando1, Mary C Balhoff1, Kenneth Lopata1,2
1Department of Chemistry, Louisiana State University , Baton Rouge, Louisiana 70803, United States.
Abstract:
Non-Hermitian real-time time-dependent density functional theory was used to compute the Si L-edge X-ray absorption spectrum of α-quartz using an embedded finite cluster model and atom-centered basis sets. Using tuned range-separated functionals and molecular orbital-based imaginary absorbing potentials, the excited states spanning the pre-edge to ∼20 eV above the ionization edge were obtained in good agreement with experimental data. This approach is generalizable to TDDFT studies of core-level spectroscopy and dynamics in a wide range of materials.
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