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cond-mat.mtrl-sci2026
Time-Reversal Selection Rule for Twist Disorder
Peng Kang, Da Wan, Shulin Bai +7
Random layer rotations are ubiquitous in layered matter, from turbostratic films to rotationally disordered crystals, and strongly suppress transport across the layers. Generated b…
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-sci2015★ 133 cited
RESCU: a Real Space Electronic Structure Method
Vincent Michaud-Rioux, Lei Zhang, Hong Guo
In this work we present RESCU, a powerful MATLAB-based Kohn-Sham density functional theory (KS-DFT) solver. We demonstrate that RESCU can compute the electronic structure propertie…