Miki Bonacci^1,2*, Nicola Spallanzani^2*, Elisa Molinari^1,2*, Daniele Varsano^2*, Andrea Ferretti^2*

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

Description

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).

Materials Cloud sections using this data

Files

File name	Size	Description
raw_inputs_outputs.tar.gz MD5md5:b3d3af73eaddefa84fe02b86cac4f5aa	31.0 MiB	Raw Yambo and quantumESPRESSO inputs and outputs
README.txt MD5md5:aa074e75c2aa466e01c77cb98464e16d	1.6 KiB	Information on this entry
README-AiiDA.txt MD5md5:23988a21eafc031da6de5986560dbaa5	2.3 KiB	Information on the GW100.aiida file
G0W0@PBE_HOMO_Yambov5.0.0_NCPP_lin_extra_MC.json MD5md5:981023cad85845e33460749489d67956	1.7 KiB	Data on the extrapolated G0W0 HOMO
G0W0@PBE_LUMO_Yambov5.0.0_NCPP_lin_extra_MC.json MD5md5:1bc8e2e6e9631a7f51c5355efc3d20d8	1.6 KiB	Data on the extrapolated G0W0 LUMO
analyse_molecule.py MD5md5:815a49df9021d0c4b11d25f5e25b58f9	4.2 KiB	script to obtain extrapolations from the GW100.aiida database
structures.tar.gz MD5md5:8257a00705a3628822e14290d4285833	8.9 KiB	structures in xsf format
GW100.aiida MD5md5:a510a10e8c5eca32cbb37a4ab9d310f6 Open this AiiDA archive on renkulab.io (https://renkulab.io/)	8.8 GiB	aiida database

License

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

Keywords

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