DMC calculations on bilayer InSe show stacking energy differences up to 60 meV per formula unit that depend on full atomic registry and many-body effects, far larger than the near-degeneracy found by DFT.
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Many-body benchmarking of DFT local-registry energetics in bilayer InSe
DMC calculations on bilayer InSe show stacking energy differences up to 60 meV per formula unit that depend on full atomic registry and many-body effects, far larger than the near-degeneracy found by DFT.