1 citations · 2 across the 9 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…
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…
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…
Space-time adaptive methods for parabolic evolution equations
Jun Wang, Jie Su, Leslie Greengard +2
We present a family of integral equation-based solvers for the heat equation, reaction-diffusion systems, the unsteady Stokes equation and the incompressible Navier-Stokes equation…
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…
Fast summation of Stokes potentials using a new kernel-splitting in the DMK framework
Ludvig af Klinteberg, Leslie Greengard, Shidong Jiang +1
Classical Ewald methods for Coulomb and Stokes interactions rely on ``kernel-splitting," using decompositions based on Gaussians to divide the resulting potential into a near field…
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…
A fast spectral sum-of-Gaussians method for electrostatic summation in quasi-2D systems
Xuanzhao Gao, Shidong Jiang, Jiuyang Liang +2
The quasi-2D electrostatic systems, characterized by periodicity in two dimensions with a free third dimension, have garnered significant interest in many fields. We apply the sum-…