Paper: Accurate Density Prediction Does Not Ensure Correct Physics
bravo_abad · x · 2026-08-29
A study by Zekun Lou et al. reveals that optimizing predicted quantities like electron density is insufficient for correct downstream physics. In twisted bilayer ZrS₂, a local representation achieved low density error (0.40%) but high band-structure error (27 meV), while a long-range representation slightly increased density error but cut band error to 6.6 meV. This highlights that moiré physics depends on long-range charge rearrangements, and where errors occur matters.
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