most citedGPU-MetaD: Full-Life-Cycle GPU Accelerated Metadynamics with Machine Learning Potentials

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cond-mat.mtrl-sci2026

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…

cond-mat.mtrl-sci2025

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…