research article
Band gaps of liquid water and hexagonal ice through advanced electronic-structure calculations
June 4, 2021
The fundamental band gaps of liquid water and hexagonal ice are calculated through advanced electronicstructure methods. We compare specifically the performance of state-of-the-art GW calculations with nonempirical hybrid functionals. For the latter, we fix the free parameters either through the dielectric response of the material or through enforcing Koopmans' condition to localized states. The various approaches yield consistent band gaps, in good agreement with available experimental references. Furthermore, we discuss the critical aspects of each approach that underlie the band-gap predictions.
Type
research article
Web of Science ID
WOS:000662063500011
Date Issued
2021-06-04
Publisher
Published in
Volume
3
Issue
2
Article Number
023182
Editorial or Peer reviewed
REVIEWED
Written at
EPFL
EPFL units
Available on Infoscience
July 3, 2021
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