Publication date: Jun 28, 2021
The fundamental band gaps of liquid water and hexagonal ice are calculated through advanced electronic-structure 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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File name | Size | Description |
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Pseudopotentials.zip
MD5md5:1ea1c0c6fadb07e5a6c9960bff74ae24
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137.0 KiB | Pseudopotentials for O and H in both upf and psp8 format |
Readme_snapshots_liquid_water.txt
MD5md5:995a2bf9e1d200284beb8476a3f275ce
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96 Bytes | Comment concerning the snapshots of liquid water |
Ih_bulk_alpha04.in
MD5md5:b083e5b06e390a005e7425e248208b89
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2.3 KiB | QE input file (and coordinates) for bulk hexagonal ice (in the Bernal-Fowler model) |
Ih_QSGW.in
MD5md5:1a74a151bfbbf3fcb9353f07a094fbb9
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3.2 KiB | ABINIT input file for QSGW calculation (with vertex corrections) on hexagonal ice |
Ih_finiteelectricfield_alpha04.in
MD5md5:a32459f1743327721f2352fbf596826c
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2.3 KiB | QE input file for a finite electric field calculation on hexagonal ice |
Ih_defects.zip
MD5md5:6220cf71f906685835016e994b97c00c
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12.7 KiB | QE input files (and coordinatess) for 5 neutral defects in hexagonal ice |
Readme_scripts_finitesize_corrections.txt
MD5md5:509eb98a71c92ab9f965e4fd4b9d391d
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181 Bytes | Comment concerning scripts for finite-size correction scheme |
2021.97 (version v1) [This version] | Jun 28, 2021 | DOI10.24435/materialscloud:6j-5p |