Deep Learning Accelerated First-Principles Quantum Transport Simulations at Nonequilibrium State

Abstract: The non-equilibrium Green's function method combined with density functional theory (NEGF-DFT) provides a rigorous framework for simulating nanoscale electronic transport, but its computational cost scales steeply with system size. Recent AI approaches have sought to accelerate such simulations, yet most rely on conventional machine learning, lack atomic resolution, struggle to extrapolate to larger systems, and cannot predict multiple properties simultaneously. Here we introduce DeepQT, a deep-learning framework that integrates graph neural networks with transformer architectures to enable multi-property predictions of electronic structure and transport without manual feature engineering. By learning key intermediate quantities of NEGF-DFT, the equilibrium Hamiltonian and the non-equilibrium total potential difference, DeepQT reconstructs Hamiltonians under both equilibrium and bias conditions, yielding accurate transport predictions. Leveraging the principle of electronic nearsightedness, DeepQT generalizes from small training systems to much larger ones with high fidelity. Benchmarks on graphene, MoS2, and silicon diodes with varied defects and dopants show that DeepQT achieves first-principles accuracy while reducing computational cost by orders of magnitude. This scalable, transferable framework advances AI-assisted quantum transport, offering a powerful tool for next-generation nanoelectronic device design.