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Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals

Research output: Contribution to Journal/MagazineJournal articlepeer-review

<mark>Journal publication date</mark>2009
<mark>Journal</mark>Physical Chemistry Chemical Physics
Issue number44
Number of pages9
Pages (from-to)10350-10358
Publication StatusPublished
<mark>Original language</mark>English


We report calculations of core excitation energies and near-edge X-ray absorption fine structure (NEXAFS) spectra computed with time-dependent density functional theory (TDDFT). TDDFT with generalized gradient approximation and standard hybrid exchange-correlation functionals is known to underestimate core excitation energies. This failure is shown to be associated with the self-interaction error at short interelectronic distances. Short-range corrected hybrid functionals are shown to reduce the error in the computed core excitation energies for first and second row nuclei in a range of molecules to a level approaching that observed in more traditional excited states calculations in the ultraviolet region. NEXAFS spectra computed with the new functionals agree well with experiment and the pre-edge features in the NEXAFS spectra of plastocyanin are correctly predicted.