GNN- ω PBE: Range-Separation Parameters Learned from Three-Dimensional Structures
This study advances machine learned density functional development from molecule-specific to geometry-specific modeling of conformational effects in electronic structures by introducing GNN-ωPBE, a second machine learned RSH functional that generates geometry-specific ω values directly from atomic numbers and three-dim...
Xi Cheng, Si-Qi Chen, Xian-Qi Deng et al.
· ACS Organic & Inorganic... · 0 citations