Ewald
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Related Articles from SNS
Differentiable Particle-Mesh Ewald with Cartesian Tensor Message Passing for Learning Long-Range Electrostatics and Dipole Response
Announce Type: new Abstract: Machine learning interatomic potentials (MLIPs) can approach quantum accuracy for short-range chemistry, but most architectures remain local and fail to capture the long-range electrostatic and polarization interactions essential for ionic, polar, and interfacial systems. Recent Ewald-based MLIPs show that locally predicted electrostatic variables can recover important long-range physics, including multipolar response. However, many energy-based implementations...
A scalable Ewald-free BIE framework for periodic Stokes flow via hierarchical proxy sums
arXiv:2605.30805v1 Announce Type: new Abstract: Particulate Stokes flow in confined, periodic geometries underlies a broad class of problems in biophysics, microfluidics, and the rheology of complex fluids. Boundary integral equation (BIE) methods are a natural tool for such problems, but existing periodization schemes rely either on periodic Green's functions, which are restrictive for complex confining geometries, or on free-space schemes that solve auxiliary proxy strengths alongside the...
A scalable Ewald-free BIE framework for periodic Stokes flow via hierarchical proxy sums
arXiv:2605.30805v1 Announce Type: cross Abstract: Particulate Stokes flow in confined, periodic geometries underlies a broad class of problems in biophysics, microfluidics, and the rheology of complex fluids. Boundary integral equation (BIE) methods are a natural tool for such problems, but existing periodization schemes rely either on periodic Green's functions, which are restrictive for complex confining geometries, or on free-space schemes that solve auxiliary proxy strengths alongside...
Prolate spheroidal wave functions enable fast and exponent-aware long-range machine learning interatomic potentials
arXiv:2606.06617v1 Announce Type: cross Abstract: Long-range interactions such as electrostatics and dispersion remain a central bottleneck for machine learning interatomic potentials (MLIPs), especially in ionic, polar and interfacial systems. Ewald-based reciprocal-space mechanisms provide a physically grounded route for capturing these nonlocal effects, but often require dense Fourier grids and can become memory-limited at scale.
Prolate spheroidal wave functions enable fast and exponent-aware long-range machine learning interatomic potentials
arXiv:2606.06617v1 Announce Type: new Abstract: Long-range interactions such as electrostatics and dispersion remain a central bottleneck for machine learning interatomic potentials (MLIPs), especially in ionic, polar and interfacial systems. Ewald-based reciprocal-space mechanisms provide a physically grounded route for capturing these nonlocal effects, but often require dense Fourier grids and can become memory-limited at scale. This problem is particularly pronounced in molecular...