2 papers
cond-mat.mtrl-sci2026
The energetics of force errors in machine-learned molecular dynamics
Peng Kang, Da Wan, Shulin Bai +5
The energetic effect of a force error depends on atomic motion. We establish a directional residual-work coefficient combining directional curvature mismatch with the spatial distr…
cond-mat.mtrl-sci2026
IDMate: Finite-temperature error bounds for window-resolved self-consistent-field screening
Peng Kang, Da Wan, Shulin Bai +5
We formulate a finite-temperature residual test in IDMate that bounds window-resolved electronic errors without a spectral-gap assumption. For a fixed Hamiltonian and exact electro…