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20182026
most citedDeep-Learning Density Functional Theory Hamiltonian for Efficient ab initio Electronic-Structure Calculation

239 citations · 633 across the 17 of their papers we have counts for

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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…