Theoretical optical and x-ray spectra of liquid and solid H_2O

Abstract

Theoretical optical and x-ray spectra of model structures of water and ice are calculated using a many-body perturbation theory, Bethe-Salpeter equation (BSE) approach implemented in the valence- and core-excitation codes AI2NBSE and OCEAN. These codes use ab initio density functional theory wave functions from a plane-wave, pseudopotential code, quasi-particle self energy corrections, and a BSE treatment of particle-hole interactions. The approach improves upon independent-particle methods through the inclusion of a complex, energy-dependent self energy and screened particle-hole interactions to account for inelastic losses and excitonic effects. These many-body effects are found to be crucial for quantitative calculations of ice and water spectra.

References in corpus (4)

• Nuclear quantum effects in water
• Bethe-Salpeter Equation Calculations of Core Excitation Spectra
• Many-pole model of inelastic losses in x-ray absorption spectra
• Optical to UV spectra and birefringence of SiO${}_2$ and TiO${}_2$: First-principles calculations with excitonic effects

Cited by in corpus (8)

• Efficient implementation of core-excitation Bethe Salpeter equation calculations
• Role of quantum nuclei and local fields in the x-ray absorption spectra of water and ice
• Many-Body Effects in the X-ray Absorption Spectra of Liquid Water
• Disentangling Structural Information From Core-level Excitation Spectra
• X-ray absorption of liquid water by advanced ab initio methods
• Speciation of FeS and FeS${}_2$ by means of X-ray Emission Spectroscopy using a compact full-cylinder von Hamos spectrometer
• Optical absorption spectroscopy probes water wire and its ordering in a hydrogen-bond network
• Exploring the Impact of Ions on Oxygen K-Edge X-ray Absorption Spectroscopy in NaCl Solution using the GW-Bethe-Salpeter-Equation Approach