An extension of DMK to periodic arbitrary cells uses a halo-augmented rectangular grid root and five-step FFT procedure for the smooth kernel, achieving O(N) complexity with reported speedups over periodic FMM.
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PSWF-LR applies prolate spheroidal wave functions to create compact, exponent-aware representations of 1/r^p interactions that cut Fourier requirements and triple simulation speed in MLIPs.
DMK extended to rectangular cuboids with arbitrary periodicity via localized octree evaluations on cubical tilings and Fourier-space root-level summation with truncated kernels for reduced periodicity.
citing papers explorer
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An Adaptive Fast Algorithm for Periodic Coulomb Lattice Sums in Arbitrary Unit Cells
An extension of DMK to periodic arbitrary cells uses a halo-augmented rectangular grid root and five-step FFT procedure for the smooth kernel, achieving O(N) complexity with reported speedups over periodic FMM.
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Prolate spheroidal wave functions enable fast and exponent-aware long-range machine learning interatomic potentials
PSWF-LR applies prolate spheroidal wave functions to create compact, exponent-aware representations of 1/r^p interactions that cut Fourier requirements and triple simulation speed in MLIPs.
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Fast summation on rectangular cuboids with arbitrary periodicity in the DMK framework
DMK extended to rectangular cuboids with arbitrary periodicity via localized octree evaluations on cubical tilings and Fourier-space root-level summation with truncated kernels for reduced periodicity.