13 citations · 35 across the 17 of their papers we have counts for
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physics.chem-ph2024★ 3 cited
Acceleration without Disruption: DFT Software as a Service
Fusong Ju, Xinran Wei, Lin Huang +13
Density functional theory (DFT) has been a cornerstone in computational chemistry, physics, and materials science for decades, benefiting from advancements in computational power a…
cs.LG2024★ 1 cited
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…
cs.LG2024
Self-Consistency Training for Density-Functional-Theory Hamiltonian Prediction
He Zhang, Chang Liu, Zun Wang +5
Predicting the mean-field Hamiltonian matrix in density functional theory is a fundamental formulation to leverage machine learning for solving molecular science problems. Yet, its…