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Electronic Structure of Water from Koopmans-Compliant Functionals.

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Simulating liquid water's spectral properties is challenging. Using Koopmans-compliant functionals with molecular dynamics (MD) and considering nuclear quantum effects accurately predicts band gaps and electronic density of states.

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Area of Science:

  • Computational chemistry
  • Condensed matter physics
  • Materials science

Background:

  • Accurate theoretical description of liquid water's spectral properties is difficult using traditional molecular dynamics (MD) and electronic structure methods.
  • Koopmans-compliant functionals offer a computationally efficient alternative to Green's function methods for simulating MD trajectories.

Purpose of the Study:

  • To explore liquid water's spectral properties using various MD approaches, including classical MD, first-principles MD, and methods incorporating nuclear quantum effects.
  • To investigate the dependence of the band gap on geometrical properties of water systems.

Main Methods:

  • Utilized Koopmans-compliant functionals for MD simulations.
  • Compared results from classical MD, first-principles MD, and methods including nuclear quantum effects.
  • Analyzed the influence of O-H bond distance, HOH angle, O···O distance, and OHO angles on the band gap.

Main Results:

  • Different MD approaches resulted in band gap variations up to 1 eV.
  • The O-H bond length was identified as the primary factor influencing the band gap, with O···O distance playing a secondary role.
  • The KIPZ functional demonstrated good agreement with quasi-particle self-consistent GW plus vertex corrections for electronic density of states (DOS).
  • Nuclear quantum effects, particularly the distribution of O-H bond lengths, led to peak broadening in DOS, improving agreement with experimental photoemission spectra.

Conclusions:

  • Koopmans-compliant functionals provide a viable and accurate method for simulating liquid water's spectral properties.
  • Understanding the influence of geometrical parameters, especially O-H bond length, is crucial for accurate theoretical descriptions.
  • Incorporating nuclear quantum effects enhances the agreement between theoretical predictions and experimental observations.