Document Type

Article

Publication Date

2-10-2015

Abstract

© 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

First Page

646

Last Page

654

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