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research article

Band gaps of liquid water and hexagonal ice through advanced electronic-structure calculations

Bischoff, Thomas  
•
Reshetnyak, Igor  
•
Pasquarello, Alfredo  
June 4, 2021
Physical Review Research

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.

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Name

PhysRevResearch.3.023182.pdf

Type

Publisher's Version

Version

http://purl.org/coar/version/c_970fb48d4fbd8a85

Access type

openaccess

License Condition

CC BY

Size

1.79 MB

Format

Adobe PDF

Checksum (MD5)

0fef5f4d7a21d88466d2530146f30573

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