44 citations · 49 across the 5 of their papers we have counts for
5 papers
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…
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…
Universal materials model of deep-learning density functional theory Hamiltonian
Yuxiang Wang, Yang Li, Zechen Tang +14
Realizing large materials models has emerged as a critical endeavor for materials research in the new era of artificial intelligence, but how to achieve this fantastic and challeng…
Equivariant Neural Network Force Fields for Magnetic Materials
Zilong Yuan, Zhiming Xu, He Li +6
Neural network force fields have significantly advanced ab initio atomistic simulations across diverse fields. However, their application in the realm of magnetic materials is stil…
DeepH-2: Enhancing deep-learning electronic structure via an equivariant local-coordinate transformer
Yuxiang Wang, He Li, Zechen Tang +6
Deep-learning electronic structure calculations show great potential for revolutionizing the landscape of computational materials research. However, current neural-network architec…