3 papers
physics.chem-ph2026
Prolate spheroidal wave functions enable fast and exponent-aware long-range machine learning interatomic potentials
Jiuyang Liang, Libin Lu, Yajie Ji +1
Long-range interactions such as electrostatics and dispersion remain a central bottleneck for machine learning interatomic potentials (MLIPs), especially in ionic, polar and interf…
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…