X-ray absorption of liquid water by advanced ab initio methods

Abstract

Oxygen K-edge X-ray absorption spectra of liquid water are computed based on the configurations from advanced ab initio molecular dynamics simulations, as well as an electron excitation theory from the GW method. One one hand, the molecular structures of liquid water are accurately predicted by including both van der Waals interactions and hybrid functional (PBE0). On the other hand, the dynamic screening effects on electron excitation are approximately described by the recently developed enhanced static Coulomb hole and screened exchange approximation by Kang and Hybertsen [Phys. Rev. B 82, 195108 (2010)]. The resulting spectra of liquid water are in better quantitative agreement with the experimental spectra due to the softened hydrogen bonds and the slightly broadened spectra originating from the better screening model.

arXiv comment10 pages, 5 figures, accepted by Phys. Rev. B

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Cited by in corpus (5)

• Electron-hole theory of the effect of quantum nuclei on the x-ray absorption spectra of liquid water
• Many-Body Effects in the X-ray Absorption Spectra of Liquid Water
• Isotope effects in x-ray absorption spectra of liquid water
• Probe Ferroelectricity by X-ray Absorption Spectroscopy in Molecular Crystal
• Exploring the Impact of Ions on Oxygen K-Edge X-ray Absorption Spectroscopy in NaCl Solution using the GW-Bethe-Salpeter-Equation Approach