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• W2066984570 abstract "We calculated the oxygen 1s X-ray absorption spectra (XAS) of acetone and acetic acid molecules in vacuum by utilizing the first-principles GW+Bethe–Salpeter method with an all-electron mixed basis. The calculated excitation energies show good agreement with the available experimental data without an artificial shift. The remaining error, which is less than 1% or 2–5 eV, is a significant improvement from those of time-dependent (TD) density functional methods (5% error or 27–29 eV for TD-LDA and 2.4–2.8% error or 13–15 eV for TD-B3LYP). Our method reproduces the first and second isolated peaks and broad peaks at higher photon energies, corresponding to Rydberg excitations. We observed a failure of the one-particle picture (or independent particle approximation) from our assignment of the five lowest exciton peaks and significant excitonic or state-hybridization effects inherent in the core electron excitations." @default.
• W2066984570 created "2016-06-24" @default.
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• W2066984570 date "2015-03-26" @default.
• W2066984570 modified "2023-10-18" @default.
• W2066984570 title "First-Principles Investigation of Strong Excitonic Effects in Oxygen 1s X-ray Absorption Spectra" @default.
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• W2066984570 doi "https://doi.org/10.1021/acs.jctc.5b00082" @default.
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