Thomas Bischoff^1*, Igor Reshetnyak^1*, Alfredo Pasquarello^1*

1 Chaire de Simulation à l'Echelle Atomique (CSEA), École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

* Corresponding authors emails: thomas.bischoff@epfl.ch, igor.reshetnyak@epfl.ch, alfredo.pasquarello@epfl.ch

DOI10.24435/materialscloud:6j-5p [version v1]

Publication date: Jun 28, 2021

How to cite this record

Thomas Bischoff, Igor Reshetnyak, Alfredo Pasquarello, Band gaps of liquid water and hexagonal ice through advanced electronic-structure calculations, Materials Cloud Archive 2021.97 (2021), https://doi.org/10.24435/materialscloud:6j-5p

Description

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.

Materials Cloud sections using this data

Files

File name	Size	Description
Pseudopotentials.zip MD5md5:1ea1c0c6fadb07e5a6c9960bff74ae24	137.0 KiB	Pseudopotentials for O and H in both upf and psp8 format
Readme_snapshots_liquid_water.txt MD5md5:995a2bf9e1d200284beb8476a3f275ce	96 Bytes	Comment concerning the snapshots of liquid water
Ih_bulk_alpha04.in MD5md5:b083e5b06e390a005e7425e248208b89	2.3 KiB	QE input file (and coordinates) for bulk hexagonal ice (in the Bernal-Fowler model)
Ih_QSGW.in MD5md5:1a74a151bfbbf3fcb9353f07a094fbb9	3.2 KiB	ABINIT input file for QSGW calculation (with vertex corrections) on hexagonal ice
Ih_finiteelectricfield_alpha04.in MD5md5:a32459f1743327721f2352fbf596826c	2.3 KiB	QE input file for a finite electric field calculation on hexagonal ice
Ih_defects.zip MD5md5:6220cf71f906685835016e994b97c00c	12.7 KiB	QE input files (and coordinatess) for 5 neutral defects in hexagonal ice
Readme_scripts_finitesize_corrections.txt MD5md5:509eb98a71c92ab9f965e4fd4b9d391d	181 Bytes	Comment concerning scripts for finite-size correction scheme

License

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External references

Keywords

first principles band gap liquid water hexagonal ice nonempirical hybrid functionals EPFL SNSF