2 papers
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…