5 papers
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…
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…
Exact branch-transfer criterion for common-mode Thomson heat cancellation in thermoelectric couples
Peng Kang, Da Wan, Shulin Bai +7
Thermoelectric p- and n-type legs are commonly paired by matching their Seebeck magnitudes, although a cooler responds to heat transported through its complete electrical and therm…
Broadband phonon-velocity suppression and a finite anisotropic crossover in twisted bilayer SnSe
Peng Kang, Wei Yin, Da Wan +9
Moiré superlattices reshape lattice dynamics without altering chemical composition, yet how crystal anisotropy modifies this control remains unclear. We combine density-functional-…
OpenAaaS: An Open Agent-as-a-Service Framework for Distributed Materials-Informatics Research
Peng Kang, Bixuan Li, Xiaoya Huang +5
The Materials Genome Initiative catalyzed the proliferation of centralized platforms--SaaS, PaaS, and IaaS--that aggregate computational and experimental resources for accelerated…