X-ray absorption in insulators with non-Hermitian real-time time-dependent density functional theory

Ranelka G Fernando; Mary C Balhoff; Kenneth Lopata

doi:10.1021/ct500943m

X-ray absorption in insulators with non-Hermitian real-time time-dependent density functional theory

J Chem Theory Comput. 2015 Feb 10;11(2):646-54. doi: 10.1021/ct500943m.

Authors

Ranelka G Fernando¹, Mary C Balhoff¹, Kenneth Lopata^{1

2}

Affiliations

¹ Department of Chemistry, Louisiana State University , Baton Rouge, Louisiana 70803, United States.
² Center for Computation & Technology, Louisiana State University , Baton Rouge, Louisiana 70803, United States.

PMID: 26579600
DOI: 10.1021/ct500943m

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.