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materialscloud:2023.54
Published April 3, 2023 | Version v1
Dataset Open

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

Creators

  • 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

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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).

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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.)
M. J. van Setten et al., "GW100: Benchmarking G0W0 for Molecular Systems", J. Chem. Theory Comput., 11, 12, 5665–5687 (2015), doi: 10.1021/acs.jctc.5b00453

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.)
M. J. van Setten et al., "GW100: Benchmarking G0W0 for Molecular Systems", J. Chem. Theory Comput., 11, 12, 5665–5687 (2015)

Website (Website containing data about GW100 dataset as obtained within other many-body codes)
GW100 website