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Poster

Infusing Self-Consistency into Quantum Hamiltonian Prediction via Deep Equilibrium Models

Zun Wang · Chang Liu · Nianlong Zou · He Zhang · Xinran Wei · Lin Huang · Lijun Wu · Bin Shao

[ ] [ Project Page ]
Thu 12 Dec 4:30 p.m. PST — 7:30 p.m. PST

Abstract:

In this study, we introduce a unified neural network architecture, the Deep Equilibrium Quantum Hamiltonian (DEQH) model, which incorporates Deep Equilibrium Models (DEQs) for predicting quantum Hamiltonians. The DEQH model inherently captures the self-consistency nature of Hamiltonian, a critical aspect often overlooked by traditional machine learning approaches for Hamiltonian prediction. By employing DEQ within our model architecture, we circumvent the need for iterative Density Functional Theory (DFT) calculations during the training phase to introduce the Hamiltonian's self-consistency, thus addressing computational bottlenecks associated with large or complex systems. We propose a versatile framework that combines DEQ with off-the-shelf machine learning models for predicting Hamiltonians. When benchmarked on the MD17 and QM9 datasets, DEQHNet, an instantiation of the DEQH framework, has demonstrated a significant improvement in prediction accuracy. Beyond a predictor, the DEQH model is a Hamiltonian solver, in the sense that it uses the fixed-point solving capability of the deep equilibrium model to iteratively solve for the Hamiltonian. Ablation studies of DEQHNet further elucidate the network's effectiveness, offering insights into the potential of DEQ-integrated networks for Hamiltonian learning.

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