35 citations · 143 across the 25 of their papers we have counts for
13 papers · 1 filter
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…
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…
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…
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…
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…
Harmonic surface mapping algorithm for fast electrostatic sums
Qiyuan Zhao, Jiuyang Liang, Zhenli Xu
We propose a harmonic surface mapping algorithm (HSMA) for electrostatic pairwise sums of an infinite number of image charges. The images are induced by point sources within a box…