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density functional theory 1dispersion correction 1fast summation 1low-rank decomposition 1particle-mesh methods 1

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physics.comp-ph2026

A fast summation method for the DFT-D3 dispersion correction

Victoria Valeeva, Cheuk Hin Ho, Mario Geiger +4

The paper introduces FourierD3, a low‑rank decomposition technique that restores separability in the DFT‑D3 dispersion correction, enabling fast particle‑mesh evaluation in O(N log…