FourierD3 restores the separability of environment-dependent D3 dispersion coefficients via a functional low-rank decomposition, enabling particle-mesh evaluation of the dispersion sum without a real-space cutoff.
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A fast summation method for the DFT-D3 dispersion correction
FourierD3 restores the separability of environment-dependent D3 dispersion coefficients via a functional low-rank decomposition, enabling particle-mesh evaluation of the dispersion sum without a real-space cutoff.