X-ray absorption in insulators with non-hermitian real-time time-dependent density functional theory
© 2014 American Chemical Society. 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.
Publication Source (Journal or Book title)
Journal of Chemical Theory and Computation
Fernando, R., Balhoff, M., & Lopata, K. (2015). X-ray absorption in insulators with non-hermitian real-time time-dependent density functional theory. Journal of Chemical Theory and Computation, 11 (2), 646-654. https://doi.org/10.1021/ct500943m