11 citations · 23 across the 8 of their papers we have counts for
5 papers · 1 filter
GPUTB-2:An efficient E(3) network method for learning high-precision orthogonal Hamiltonian
Yunlong Wang, Zhixin Liang, Chi Ding +5
Although equivariant neural networks have become a cornerstone for learning electronic Hamiltonians, the intrinsic non-orthogonality of linear combinations of atomic orbitals (LCAO…
GPUTB: Efficient Machine Learning Tight-Binding Method for Large-Scale Electronic Properties Calculations
Yunlong Wang, Zhixin Liang, Chi Ding +5
The high computational cost of ab-initio methods limits their application in predicting electronic properties at the device scale. Therefore, an efficient method is needed to map t…
Excitonic Insulator to Superconductor Phase Transition in Ultra-Compressed Helium
Cong Liu, Ion Errea, Chris Pickard +8
Helium, the second most abundant element in the universe, exhibits an extremely large electronic band gap of about eV at low pressures ( GPa). While the metallization…
Prediction of surface reconstructions using MAGUS
Yu Han, Junjie Wang, Chi Ding +4
In this paper, we present a new module to predict the potential surface reconstruction configurations of given surface structures in the framework of our machine learning and graph…
Novel superhard structures of high-pressure C-N compounds
Yunlong Wang, Chi Ding, Jianan Yuan +1
Through machine learning force field accelerated structure search combined with first-principles calculations, we have studied the structures of new C-N compounds with different st…