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math.NA2026
Accelerating Molecular Dynamics Simulations using Fast Ewald Summation with Prolates
Jiuyang Liang, Libin Lu, Alex Barnett +2
The evaluation of long-range Coulomb interactions is a significant cost in molecular dynamics (MD), even when using Particle Mesh Ewald (PME) or Particle-Particle-Particle-Mesh (PP…
math.NA2026
Fast Ewald Summation with Prolates for Charged Systems in the NPT Ensemble
Jiuyang Liang, Libin Lu, Shidong Jiang
We present an NPT extension of Ewald summation with prolates (ESP), a spectrally accurate and scalable particle-mesh method for molecular dynamics simulations of periodic, charged…