2026-04-20T14:19:33Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:1htvj-ak011 2025-12-16T11:30:14Z openaire_data community-mcarchive

Bonacci, Miki Leon, Dario Alejandro Spallanzani, Nicola Molinari, Elisa Varsano, Daniele Ferretti, Andrea Bonacci, Miki Leon, Dario Alejandro Spallanzani, Nicola Molinari, Elisa Varsano, Daniele Ferretti, Andrea Cardoso, Claudia 2025-12-16 <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> application/octet-stream text/plain application/octet-stream text/x-python application/json application/json application/json application/gzip text/plain application/gzip application/json https://doi.org/10.24435/materialscloud:4a-d7 oai:materialscloud.org:1htvj-ak011 mcid:2025.197 eng Materials Cloud https://doi.org/10.1021/acs.jctc.5b00453 https://pubs.acs.org/doi/full/10.1021/acs.jctc.5b00453 https://gw100.wordpress.com 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 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 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:hq-86 info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode Yambo code Yambo Godby-Need Plasmon Pole Approximation G0W0 GW GW100 AiiDA high-throughput aiida-yambo first principles MPA multipole approximation Benchmarking the plasmon-pole and multipole approximations in the Yambo Code using the GW100 dataset info:eu-repo/semantics/other