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physics.comp-ph2024
Deep learning density functional theory Hamiltonian in real space
Zilong Yuan, Zechen Tang, Honggeng Tao +11
Deep learning electronic structures from ab initio calculations holds great potential to revolutionize computational materials studies. While existing methods proved success in dee…
physics.comp-ph2024
Improving density matrix electronic structure method by deep learning
Zechen Tang, Nianlong Zou, He Li +10
The combination of deep learning and ab initio materials calculations is emerging as a trending frontier of materials science research, with deep-learning density functional theory…
physics.comp-ph2024★ 24 cited
Neural-network Density Functional Theory Based on Variational Energy Minimization
Yang Li, Zechen Tang, Zezhou Chen +7
Deep-learning density functional theory (DFT) shows great promise to significantly accelerate material discovery and potentially revolutionize materials research. However, current…