17 citations · 24 across the 4 of their papers we have counts for
4 papers
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…
A Priori Analysis of a Higher Order Nonlinear Elasticity Model for an Atomistic Chain with Periodic Boundary Condition
Yangshuai Wang, Hao Wang, Lei Zhang
Nonlinear elastic models are widely used to describe the elastic response of crystalline solids, for example, the well-known Cauchy-Born model. While the Cauchy-Born model only dep…
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…
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…