Publication date: Apr 03, 2023
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 |
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raw_inputs_outputs.tar.gz
MD5md5:b3d3af73eaddefa84fe02b86cac4f5aa
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31.0 MiB | Raw Yambo and quantumESPRESSO inputs and outputs |
README.txt
MD5md5:aa074e75c2aa466e01c77cb98464e16d
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1.6 KiB | Information on this entry |
README-AiiDA.txt
MD5md5:23988a21eafc031da6de5986560dbaa5
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2.3 KiB | Information on the GW100.aiida file |
G0W0@PBE_HOMO_Yambov5.0.0_NCPP_lin_extra_MC.json
MD5md5:981023cad85845e33460749489d67956
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1.7 KiB | Data on the extrapolated G0W0 HOMO |
G0W0@PBE_LUMO_Yambov5.0.0_NCPP_lin_extra_MC.json
MD5md5:1bc8e2e6e9631a7f51c5355efc3d20d8
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1.6 KiB | Data on the extrapolated G0W0 LUMO |
analyse_molecule.py
MD5md5:815a49df9021d0c4b11d25f5e25b58f9
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4.2 KiB | script to obtain extrapolations from the GW100.aiida database |
structures.tar.gz
MD5md5:8257a00705a3628822e14290d4285833
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8.9 KiB | structures in xsf format |
GW100.aiida
MD5md5:a510a10e8c5eca32cbb37a4ab9d310f6
Open this AiiDA archive on renkulab.io (https://renkulab.io/)
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8.8 GiB | aiida database |
2023.54 (version v1) [This version] | Apr 03, 2023 | DOI10.24435/materialscloud:ce-82 |