activity
20172024
most citedAdaptive QM/MM Coupling for Crystalline Defects

17 citations · 24 across the 8 of their papers we have counts for

collaborators

8 papers

cs.GR2024

MeshAC: A 3D Mesh Generation and Adaptation Package for Multiscale Coupling Methods

Kejie Fu, Mingjie Liao, Yangshuai Wang +2

This paper introduces the MeshAC package, which generates three-dimensional adaptive meshes tailored for the efficient and robust implementation of multiscale coupling methods. Whi…

math.NA2023

Error analysis of an effective numerical scheme for a temporal multiscale plaque growth problem

Zhaoyang Wang, Ping Lin

In this work, we propose a simple numerical scheme based on a fast front-tracking approach for solving a fluid-structure interaction (FSI) problem of plaque growth in blood vessels…

physics.comp-ph2021

Adaptive Multigrid Strategy for Geometry Optimization of Large-Scale Three Dimensional Molecular Mechanics

Kejie Fu, Mingjie Liao, Yangshuai Wang +2

In this paper, we present an efficient adaptive multigrid strategy for the geometry optimization of large-scale three dimensional molecular mechanics. The resulting method can achi…

math.NA2020★ 3 cited

A Posteriori Error Estimates for Adaptive QM/MM Coupling Methods

Yangshuai Wang, Huajie Chen, Mingjie Liao +3

Hybrid quantum/molecular mechanics models (QM/MM methods) are widely used in material and molecular simulations when MM models do not provide sufficient accuracy but pure QM models…

math.NA2018★ 17 cited

Adaptive QM/MM Coupling for Crystalline Defects

Huajie Chen, Mingjie Liao, Hao Wang +2

QM (quantum mechenics) and MM (molecular mechenics) coupling methods are widely used in simulations of crystalline defects. In this paper, we construct a residual based a posterior…

math.NA2018

A Posteriori Error Estimate and Adaptive Mesh Refinement Algorithm for Atomistic/Continuum Coupling with Finite Range Interactions in Two Dimensions

Mingjie Liao, Ping Lin, Lei Zhang

In this paper, we develop the residual based a posteriori error estimates and the corresponding adaptive mesh refinement algorithm for atomistic/continuum (a/c) coupling with finit…

math.NA2018

A consistency study of coarse-grained dynamical chains through a nonlinear wave equation of mixed type

Mingjie Liao, Ping Lin

A dynamical atomistic chain to simulate mechanical properties of a one-dimensional material with zero temperature may be modelled by the molecular dynamics (MD) model. Because the…

math.NA2017★ 4 cited

A Posteriori Error Estimation and Adaptive Algorithm for the Atomistic/Continuum Coupling in 2D

Hao Wang, Mingjie Liao, Ping Lin +1

Atomistic/continuum coupling methods aim to achieve optimal balance between accuracy and efficiency. Adaptivity is the key for the efficient implementation of such methods. In this…