Benchmarking the GW100 dataset with the Yambo code by means of G₀W₀ approxima...

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...本研究中，我们提供了该分子集合全部100个分子的电离势（Ionization Potential，IP）与电子亲和能（Electron Affinity，EA）的计算结果，所有计算均通过Yambo代码（Yambo code）完成。借此，我们对GW100基准集（GW100 benchmark）进行了扩展，考虑……