Wei‐Hai Fang

Extrapolating Molecular Correlation Energies to the Complete Basis Set Limit with Symbolic Regression

Abstract Basis set extrapolation is an important strategy for reducing basis set incompleteness error (BSIE) in correlation energy calculations. However, extrapolating correlation energies from double-ζ/triple-ζ (DZ/TZ) levels to the complete basis set (CBS) limit remains challen...

Domain-Wall-Mediated Ultralow-Barrier Sliding and Pinning in Ferroelectric Moire Superlattices Revealed by Machine Learning

Abstract Sliding ferroelectrics built from stacked nonpolar monolayers enable out-of-plane polarization and unconventional switching via interlayer sliding, yet the microscopic sliding dynamics remain unclear. Using machine-learning molecular dynamics, we reveal spontaneous, ther...