3 citations · 4 across the 13 of their papers we have counts for
13 papers
RBMD 2.0: Random batch molecular dynamics package for large-scale simulations on multi-GPU architectures
Qi Zhou, Yongfa Guo, Jincheng Zhong +3
Large-scale molecular dynamics simulations of particle systems on multi-GPU architectures are often constrained by the computational and communication costs of nonbonded force eval…
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…
Spectral convergence of sum-of-Gaussians tensor neural networks for many-electron Schrödinger equation
Teng Wu, Qi Zhou, Huangjie Zheng +2
We present an improved version of the sum-of-Gaussians tensor neural network (SOG-TNN) architecture for solving many-electron Schrödinger equation for one-dimensional soft-Coulomb…
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…
Symmetry-preserving random batch Ewald method for constant-potential simulation of electrochemical systems
Weihang Gao, Qi Zhou, Qianru Zhang +1
Constant potential molecular dynamics simulation plays important role for applications of electrochemical systems, yet the calculation of charge fluctuation on electrodes remains a…
Sum-of-Gaussians tensor neural networks for high-dimensional Schrödinger equation
Qi Zhou, Teng Wu, Jianghao Liu +3
We propose an accurate, efficient, and low-memory sum-of-Gaussians tensor neural network (SOG-TNN) algorithm for solving the high-dimensional Schrödinger equation. The SOG-TNN util…
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…
Weighted balanced truncation method for approximating kernel functions by exponentials
Yuanshen Lin, Zhenli Xu, Yusu Zhang +1
Kernel approximation with exponentials is useful in many problems with convolution quadrature and particle interactions such as integral-differential equations, molecular dynamics…
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-…
Variance-reduced random batch Langevin dynamics
Zhenli Xu, Yue Zhao, Qi Zhou
The random batch method is advantageous in accelerating force calculations in particle simulations, but it poses a challenge of removing the artificial heating effect in applicatio…
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…
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…