239 citations · 633 across the 17 of their papers we have counts for
6 papers · 1 filter
Correlated topological flat bands in rhombohedral graphite
Hongyun Zhang, Qian Li, Michael G. Scheer +22
Flat bands and nontrivial topological physics are two important topics of condensed matter physics. With a unique stacking configuration analogous to the Su-Schrieffer-Heeger (SSH)…
Deep Band Crossings Enhanced Nonlinear Optical Effects
Nianlong Zou, He Li, Meng Ye +8
Nonlinear optical (NLO) effects in materials with band crossings have attracted significant research interests due to the divergent band geometric quantities around these crossings…
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…
Infusing Self-Consistency into Density Functional Theory Hamiltonian Prediction via Deep Equilibrium Models
Zun Wang, Chang Liu, Nianlong Zou +5
In this study, we introduce a unified neural network architecture, the Deep Equilibrium Density Functional Theory Hamiltonian (DEQH) model, which incorporates Deep Equilibrium Mode…
Deep-learning density functional perturbation theory
He Li, Zechen Tang, Jingheng Fu +5
Calculating perturbation response properties of materials from first principles provides a vital link between theory and experiment, but is bottlenecked by the high computational c…