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physics.chem-ph2017★ 5 cited
The optimal particle-mesh interpolation basis
Han Wang, Jun Fang, Xingyu Gao
The fast Ewald methods are widely used to compute the point-charge electrostatic interactions in molecular simulations. The key step that introduces errors in the computation is th…
physics.chem-ph2016
Kaiser-Bessel Basis for the Particle-Mesh Interpolation
Xingyu Gao, Jun Fang, Han Wang
In this work, we introduce the Kaiser-Bessel interpolation basis for the particle-mesh interpolation in the fast Ewald method. A reliable a priori error estimate is developed to me…