Author

Shu-Lin Bai

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Preprint Oct 2026

Time-Reversal Selection Rule for Twist Disorder

Random layer rotations are ubiquitous in layered matter, from turbostratic films to rotationally disordered crystals, and strongly suppress transport across the layers. Generated by a symmetry operation, this disorder is absent on the rotation axis, so the thickness laws of conduction are set by how fast backscattering...

Peng Kang, Da Wan, Shu-Lin Bai et al. · 0 citations

Preprint Sep 2026

Predicting energy and structural response to force correction in molecular dynamics

We predict how force correction changes energy exchange and structural statistics by measuring leading response coefficients on shared reference trajectories. Residual power and the displacement virial distinguish the transfer of energy from the change in restoring forces, including intermittent reference updates. Inde...

Peng Kang, Da Wan, Shu-Lin Bai et al. · 0 citations

Preprint Sep 2026

The energetics of force errors in machine-learned molecular dynamics

The framework connects force tolerances to reference-energy transfer, providing a physical basis for potential assessment and adaptive reference allocation, and establishes a directional residual-work coefficient combining directional curvature mismatch with the spatial distribution of the residual response.

Peng Kang, Da Wan, Shu-Lin Bai et al. · 1 citation