Benchmarking the GW100 dataset with the Yambo code by means of G₀W₀ approximation
收藏DataCite Commons2026-03-12 更新2025-04-16 收录
下载链接：
https://archive.materialscloud.org/doi/10.24435/materialscloud:ce-82
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资源简介：
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).
提供机构：
Materials Cloud
创建时间：
2023-04-03
