35 citations · 143 across the 25 of their papers we have counts for
26 papers
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…
Random batch sum-of-Gaussians method for molecular dynamics simulation of particle systems in the NPT ensemble
Zhen Jiang, Jiuyang Liang, Qi Zhou
In this work, we develop a random batch sum-of-Gaussians (RBSOG) method for molecular dynamics simulations of charged systems in the isothermal-isobaric (NPT) ensemble. We introduc…
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…
Random Batch Sum-of-Gaussians Method for Molecular Dynamics of Born-Mayer-Huggins Systems
Chen Chen, Jiuyang Liang, Zhenli Xu +1
The Born-Mayer-Huggins (BMH) potential, which combines Coulomb interactions with dispersion and short-range exponential repulsion, is widely used for ionic materials such as molten…
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…
Accurate Error Estimates and Optimal Parameter Selection in Ewald Summation for Dielectrically Confined Coulomb Systems
Xuanzhao Gao, Qi Zhou, Zecheng Gan +1
Dielectrically confined Coulomb systems are widely employed in molecular dynamics (MD) simulations. Despite extensive efforts in developing efficient and accurate algorithms for th…
Machine-Learning Interatomic Potentials for Long-Range Systems
Yajie Ji, Jiuyang Liang, Zhenli Xu
Machine-learning interatomic potentials have emerged as a revolutionary class of force-field models in molecular simulations, delivering quantum-mechanical accuracy at a fraction o…
Random batch sum-of-Gaussians algorithm for molecular dynamics simulations of Yukawa systems in three dimensions
Chen Chen, Jiuyang Liang, Zhenli Xu
Yukawa systems have drawn widespread interest across various applications. In this paper, we introduce a novel random batch sum-of-Gaussians (RBSOG) algorithm for molecular dynamic…
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-…
RBMD: A molecular dynamics package enabling to simulate 10 million all-atom particles in a single graphics processing unit
Weihang Gao, Teng Zhao, Yongfa Guo +9
This paper introduces a random-batch molecular dynamics (RBMD) package for fast simulations of particle systems at the nano/micro scale. Different from existing packages, the RBMD…
A note on accurate pressure calculations of Coulomb systems with periodic boundary conditions
Lei Li, Jiuyang Liang, Zhenli Xu
In this note, we address some issues concerning the accurate pressure calculation of Coulomb systems with periodic boundary conditions. First, we prove that the formulas for the ex…
Random Batch Ewald Method for Dielectrically Confined Coulomb Systems
Zecheng Gan, Xuanzhao Gao, Jiuyang Liang +1
Quasi two-dimensional Coulomb systems have drawn widespread interest. The reduced symmetry of these systems leads to complex collective behaviors, yet simultaneously poses signific…
Fast Algorithm for Quasi-2D Coulomb Systems
Zecheng Gan, Xuanzhao Gao, Jiuyang Liang +1
Quasi-2D Coulomb systems are of fundamental importance and have attracted much attention in many areas nowadays. Their reduced symmetry gives rise to interesting collective behavio…
Confined run-and-tumble model with boundary aggregation: long time behavior and convergence to the confined Fokker-Planck model
Jingyi Fu, Jiuyang Liang, Benoit Perthame +1
The motile micro-organisms such as E. coli, sperm, or some seaweed are usually modelled by self-propelled particles that move with the run-and-tumble process. Individual-based stoc…
Energy Stable Scheme for Random Batch Molecular Dynamics
Jiuyang Liang, Zhenli Xu, Yue Zhao
The computational bottleneck of molecular dynamics is the pairwise additive long-range interactions between particles. The random batch Ewald (RBE) method provides a highly efficie…
Error estimate of the u-series method for molecular dynamics simulations
Jiuyang Liang, Zhenli Xu, Qi Zhou
This paper provides an error estimate for the u-series method of the Coulomb interaction in molecular dynamics simulations. We show that the number of truncated Gaussians in th…
Improved random batch Ewald method in molecular dynamics simulations
Jiuyang Liang, Zhenli Xu, Yue Zhao
The random batch Ewald (RBE) is an efficient and accurate method for molecular dynamics (MD) simulations of physical systems at the nano-/micro- scale. The method shows great poten…
Random batch sum-of-Gaussians method for molecular dynamics simulations of particle systems
Jiuyang Liang, Zhenli Xu, Qi Zhou
We develop an accurate, highly efficient and scalable random batch sum-of-Gaussians (RBSOG) method for molecular dynamics simulations of systems with long-range interactions. The i…
A random batch Ewald method for charged particles in the isothermal-isobaric ensemble
Jiuyang Liang, Pan Tan, Liang Hong +3
We develop an accurate, highly efficient and scalable random batch Ewald (RBE) method to conduct simulations in the isothermal-isobaric ensemble (the NPT ensemble) for charged part…
Random-batch list algorithm for short-range molecular dynamics simulations
Jiuyang Liang, Zhenli Xu, Yue Zhao
We propose a fast method for the calculation of short-range interactions in molecular dynamics simulations. The so-called random-batch list method is a stochastic version of the cl…
Superscalability of the random batch Ewald method
Jiuyang Liang, Pan Tan, Yue Zhao +4
Coulomb interaction, following an inverse-square force-law, quantifies the amount of force between two stationary and electrically charged particles. The long-range nature of Coulo…
HSMA: An O(N) electrostatics package implemented in LAMMPS
Jiuyang Liang, Jiaxing Yuan, Zhenli Xu
We implement two recently developed fast Coulomb solvers, HSMA3D [J. Chem. Phys. 149 (8) (2018) 084111] and HSMA2D [J. Chem. Phys. 152 (13) (2020) 134109], into a new user package…
A Kernel-Independent Sum-of-Exponentials Method
Zixuan Gao, Jiuyang Liang, Zhenli Xu
We propose an accurate algorithm for a novel sum-of-exponentials (SOE) approximation of kernel functions, and develop a fast algorithm for convolution quadrature based on the SOE,…