Benchmarking the plasmon-pole and multipole approximations in the Yambo Code using the GW100 dataset
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
- 3. PSI Center for Scientific Computing, Theory and Data, 5232 Villigen PSI, Switzerland
- 4. Department of Mechanical Engineering and Technology Management, Norwegian University of Life Sciences, NO-1432 ˚As, Norway
* Contact person
Description
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).
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G0W0@PBE_HOMO_Yambov5.1.0_NCPP_MPA_lin_extra_MC.json
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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