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

Miki Bonacci1,2*, Nicola Spallanzani2*, Elisa Molinari1,2*, Daniele Varsano2*, Andrea Ferretti2*

1 FIM Department, University of Modena and Reggio Emilia, Via Campi 213/a, Modena, Italy

2 S3 Center, Istituto Nanoscienze, CNR, Via Campi 213/a, Modena, Italy

* Corresponding authors emails: miki.bonacci@nano.cnr.it, nicola.spallanzani@nano.cnr.it, elisa.molinari@unimore.it, daniele.varsano@nano.cnr.it, andrea.ferretti@nano.cnr.it
DOI10.24435/materialscloud:ce-82 [version v1]

Publication date: Apr 03, 2023

How to cite this record

Miki Bonacci, Nicola Spallanzani, Elisa Molinari, Daniele Varsano, Andrea Ferretti, Benchmarking the GW100 dataset with the Yambo code by means of G₀W₀ approximation, Materials Cloud Archive 2023.54 (2023), https://doi.org/10.24435/materialscloud:ce-82


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).

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File name Size Description
31.0 MiB Raw Yambo and quantumESPRESSO inputs and outputs
1.6 KiB Information on this entry
2.3 KiB Information on the GW100.aiida file
1.7 KiB Data on the extrapolated G0W0 HOMO
1.6 KiB Data on the extrapolated G0W0 LUMO
4.2 KiB script to obtain extrapolations from the GW100.aiida database
8.9 KiB structures in xsf format
Open this AiiDA archive on renkulab.io (https://renkulab.io/)
8.8 GiB aiida database


Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Journal reference (First paper on the GW100 dataset study. Results of this paper are obtained with other many-body codes, to be compared with our results.)
Website (Website containing data about GW100 dataset as obtained within other many-body codes)


Yambo code Yambo Godby-Need Plasmon Pole Approximation G0W0 GW GW100 AiiDA high-throughput aiida-yambo first principles

Version history:

2023.54 (version v1) [This version] Apr 03, 2023 DOI10.24435/materialscloud:ce-82