3 citations · 4 across the 13 of their papers we have counts for
8 papers · 1 filter
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…
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…
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…
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…