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Area of Science:

  • Computational materials science
  • Quantum chemistry
  • Condensed matter physics

Background:

  • Electron screening is vital for understanding material properties like absorption and band gaps.
  • Ab initio studies of electron screening in liquid water are limited.
  • Accurate screening description is essential for theoretical calculations.

Purpose of the Study:

  • To investigate electron screening in liquid water using advanced theoretical methods.
  • To determine the fundamental band gap of liquid water.
  • To assess the suitability of different theoretical schemes for describing screening.

Main Methods:

  • Combined analysis using the Bethe-Salpeter equation and time-dependent density functional theory.
  • Evaluation of absorption spectra at near-edge energies.
  • Analysis of inelastic X-ray scattering (IXS) spectra over extended energy ranges.

Main Results:

  • Absorption spectra at near-edge energies are insufficient for assessing screening accuracy.
  • IXS spectra are highly sensitive to the theoretical scheme used for screening.
  • Good agreement with experimental data across a wide range of energies and momenta was achieved.

Conclusions:

  • Inelastic X-ray scattering (IXS) is a powerful tool for selecting accurate theoretical schemes for electron screening.
  • The fundamental band gap of liquid water was established at 9.3 eV.
  • This work provides a reliable ab initio method for studying screening in liquids.