1 citations · 1 across the 4 of their papers we have counts for
10 papers
An Adaptive Fast Algorithm for Periodic Coulomb Lattice Sums in Arbitrary Unit Cells
Xuanzhao Gao, Leslie Greengard, Shidong Jiang
We present a fast algorithm for evaluating conditionally convergent Coulomb lattice sums, governed by the Laplace equation with periodic boundary conditions on arbitrary unit cells…
A fast sum-of-Gaussians algorithm for the high-dimensional fractional Fokker-Planck equation
Shidong Jiang, Dong Wang, Qi Zhou
We present a fast, high-order algorithm for the free-space fractional Fokker-Planck equation (FFPE) in arbitrary spatial dimension. Its fundamental solution, corresponding to a Dir…
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…
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…
Interpolative separable density fitting on adaptive real space grids
Hai Zhu, Chia-Nan Yeh, Miguel A. Morales +3
We generalize the interpolative separable density fitting (ISDF) method, used for compressing the four-index electron repulsion integral (ERI) tensor, to incorporate adaptive real…
An Monte Carlo method for periodic Coulomb systems
Xuanzhao Gao, Shidong Jiang, Jiuyang Liang +1
Efficient Monte Carlo (MC) sampling of many-body systems with long-range electrostatics is often limited by the cost of per-move energy-difference evaluation under periodic boundar…