Benchmarking the GW100 dataset with the Yambo code by means of G₀W₀ approximation

DOI

In this work we provide the results for IP and EA of all the 100 molecules of the set as computed within the Yambo code. In this way, we enlarge the GW100 benchmark considering the largely used Godby-Need Plasmon Pole Approximation (GNPPA), used in Yambo to describe the frequency dependence of the screening potential and not yet included in previous GW100 studies. Fully converged results on HOMO and LUMO are provided here for each molecule of the GW100 set, as extrapolated from Yambo calculations with different value of the involved parameters (plane wave cutoff for the microscopic dielectric matrix and empty state summations).

Identifier
DOI https://doi.org/10.24435/materialscloud:ce-82
Related Identifier https://doi.org/10.1021/acs.jctc.5b00453
Related Identifier https://pubs.acs.org/doi/full/10.1021/acs.jctc.5b00453
Related Identifier https://gw100.wordpress.com
Related Identifier https://renkulab.io/projects/new?data=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
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:hq-86
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:1578
Provenance
Creator Bonacci, Miki; Spallanzani, Nicola; Molinari, Elisa; Varsano, Daniele; Ferretti, Andrea
Publisher Materials Cloud
Contributor Bonacci, Miki; Spallanzani, Nicola; Molinari, Elisa; Varsano, Daniele; Ferretti, Andrea
Publication Year 2023
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format text/x-python; text/markdown; application/json; application/octet-stream; application/gzip; text/plain
Discipline Materials Science and Engineering