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X‑ray Absorption in Insulators with Non-Hermitian Real-Time Time-Dependent Density Functional Theory

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journal contribution
posted on 17.12.2015, 07:15 by Ranelka G. Fernando, Mary C. Balhoff, Kenneth Lopata
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.