63 citations · 602 across the 36 of their papers we have counts for
36 papers
Hierarchical Interpolative Factorization for Self Green's Function in 3D Modified Poisson-Boltzmann Equations
Yihui Tu, Zhenli Xu, Haizhao Yang
The modified Poisson-Boltzmann (MPB) equations are often used to describe equilibrium particle distribution of ionic systems. In this paper, we propose a fast algorithm to solve MP…
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 Maxwell-Ampère Nernst-Planck Framework for Modeling Charge Dynamics
Zhonghua Qiao, Zhenli Xu, Qian Yin +1
Understanding the properties of charge dynamics is crucial to many practical applications, such as electrochemical energy devices and transmembrane ion channels. This work proposes…
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…