title: X-ray absorption in insulators with non-Hermitian real-time time-dependent density functional theory.
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.
authors.affiliation: Department of Chemistry, Louisiana State University , Baton Rouge, Louisiana 70803, United States.
authors.forename: Ranelka G
authors.initials: RG
authors.lastname: Fernando
authors.affiliation: Department of Chemistry, Louisiana State University , Baton Rouge, Louisiana 70803, United States.
authors.forename: Mary C
authors.initials: MC
authors.lastname: Balhoff
authors.affiliation: Department of Chemistry, Louisiana State University , Baton Rouge, Louisiana 70803, United States.|Center for Computation & Technology, Louisiana State University , Baton Rouge, Louisiana 70803, United States.
authors.forename: Kenneth
authors.initials: K
authors.lastname: Lopata