A screening condition imposed stochastic approximation for long-range electrostatic correlations
W Gao, Z Hu, Z Xu - Journal of Chemical Theory and Computation, 2023 - ACS Publications
The recent random batch Ewald algorithm, originating from a stochastic approximation,
performs 1 order of magnitude faster than the mainstream algorithms such as the particle …
performs 1 order of magnitude faster than the mainstream algorithms such as the particle …
RBMD: A molecular dynamics package enabling to simulate 10 million all-atom particles in a single graphics processing unit
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 …
simulations of particle systems at the nano/micro scale. Different from existing packages, the …
Fast algorithm for quasi-2D Coulomb systems
Quasi-2D Coulomb systems are of fundamental importance and have attracted much
attention in many areas nowadays. Their reduced symmetry gives rise to interesting …
attention in many areas nowadays. Their reduced symmetry gives rise to interesting …
Intrinsic statistical regularity of topological charges revealed in dynamical disk model
R Sun, Z Yao - Physical Review E, 2024 - APS
Identifying ordered structures hidden in the packings of particles is a common scientific
question in multiple fields. In this work, we investigate the dynamical organizations of a large …
question in multiple fields. In this work, we investigate the dynamical organizations of a large …
Virtual screening of acetylcholinesterase inhibitors through pharmacophore-based 3D-QSAR modeling, ADMET, molecular docking, and MD simulation studies
Alzheimer's disease (AD) is a leading cause of dementia in elderly patients. The
pathophysiology of AD includes various pathways, such as the degradation of acetylcholine …
pathophysiology of AD includes various pathways, such as the degradation of acetylcholine …
Variance-reduced random batch Langevin dynamics
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 application to …
simulations, but it poses a challenge of removing the artificial heating effect in application to …
Convergence of Random Batch Method with replacement for interacting particle systems
Z Cai, JG Liu, Y Wang - arXiv preprint arXiv:2407.19315, 2024 - arxiv.org
The Random Batch Method (RBM) proposed in [Jin et al. J Comput Phys, 2020] is an
efficient algorithm for simulating interacting particle systems. In this paper, we investigate the …
efficient algorithm for simulating interacting particle systems. In this paper, we investigate the …
Study on graphite motion law of copper-based graphite composites during friction
K Chen, L Zhang, T Xie, X Wei - Journal of Advanced Mechanical …, 2024 - jstage.jst.go.jp
To analyze self-lubricating mechanism of copper-based graphite composites, the discrete
element method (DEM) was used to study motion law of graphite particles of copper-based …
element method (DEM) was used to study motion law of graphite particles of copper-based …