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physics.chem-ph2023
DeePKS Model for Halide Perovskites with the Accuracy of Hybrid Functional
Qi Ou, Ping Tuo, Wenfei Li +3
Accurate prediction for the electronic structure properties of halide perovskites plays a significant role in the design of highly efficient and stable solar cells. While density f…
cond-mat.mtrl-sci2023
Implementation of the SCAN Exchange-Correlation Functional with Numerical Atomic Orbitals
Renxi Liu, Daye Zheng, Xinyuan Liang +3
Kohn-Sham density functional theory (DFT) is nowadays widely used for electronic structure theory simulations, and the accuracy and efficiency of DFT rely on approximations of the…