Benchmarking the plasmon-pole and multipole approximations in the Yambo Code using the GW100 dataset

DOI

<p>In this work we provide the results for ionization potential (IP) and electron affinity (EA) of all the 100 molecules of the set, as computed at the G0W0 level within the Yambo code. In this way, we enlarge the GW100 benchmark considering the largely used Godby-Need Plasmon Pole Approximation (GNPPA) and the recently introduced multipole approximation (MPA), both 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).</p>

Identifier
DOI https://doi.org/10.24435/materialscloud:4a-d7
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/p/aiida/materials-cloud-archive/sessions/01JZAQ1T34GEE1S98BV1300FXY/start?archive_url=https://archive.materialscloud.org/api/records/1htvj-ak011/files/GW100.aiida/content
Related Identifier https://renkulab.io/p/aiida/materials-cloud-archive/sessions/01JZAQ1T34GEE1S98BV1300FXY/start?archive_url=https://archive.materialscloud.org/api/records/1htvj-ak011/files/MPA.aiida/content
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:1htvj-ak011
Provenance
Creator Bonacci, Miki; Leon, Dario Alejandro; Spallanzani, Nicola; Molinari, Elisa; Varsano, Daniele; Ferretti, Andrea; Cardoso, Claudia
Publisher Materials Cloud
Contributor Bonacci, Miki; Leon, Dario Alejandro; Spallanzani, Nicola; Molinari, Elisa; Varsano, Daniele; Ferretti, Andrea
Publication Year 2025
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 application/octet-stream; text/plain; text/x-python; application/json; application/gzip
Discipline Materials Science and Engineering