36 citations · 108 across the 13 of their papers we have counts for
14 papers
From Energy-Force Weighting to Primal-Dual Optimization of Machine-Learned Interatomic Potentials
Chenyu Wang, Yangshuai Wang, Lei Zhang
Machine-learned interatomic potentials are commonly fitted by weighted-sum scalarization, which combines energy and force errors in a single loss. A nominal weight, however, identi…
Young Measure Based Quantum Linear Programming Algorithms for Nonlinear/Stochastic Multiscale Partial Differential Equations and Homogenization
Siqi Chen, Shi Jin, Lei Zhang
We study quantum algorithms for nonlinear and stochastic homogenization via a Young-measure based linear programming (LP) formulation, which lifts the nonlinear problem to a linear…
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…
Higher-order Far-field Boundary Conditions for Crystalline Defects
Julian Braun, Christoph Ortner, Yangshuai Wang +1
Crystalline materials exhibit long-range elastic fields due to the presence of defects, leading to significant domain size effects in atomistic simulations. A rigorous far-field ex…
A Posteriori Error Estimate and Adaptivity for QM/MM Models of Crystalline Defects
Yangshuai Wang, James R. Kermode, Christoph Ortner +1
Hybrid quantum/molecular mechanics (QM/MM) models play a pivotal role in molecular simulations. These models provide a balance between accuracy, surpassing pure MM models, and comp…
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…
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…
Theoretical Study of Elastic Far-Field Decay from Dislocations in Multilattices
Derek Olson, Christoph Ortner, Yangshuai Wang +1
We precisely and rigorously characterise the decay of elastic fields generated by dislocations in crystalline materials, focusing specifically on the role of multilattices. Concret…
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…
Atomistic/Continuum Blending with Ghost Force Correction
Christoph Ortner, Lei Zhang
We combine the ideas of atomistic/continuum energy blending and ghost force correction to obtain an energy-based atomistic/continuum coupling scheme which has, for a range of bench…
Energy-Based Atomistic-to-Continuum Coupling Without Ghost Forces
Christoph Ortner, Lei Zhang
We present a practical implementation of an energy-based atomistic-to-continuum (a/c) coupling scheme without ghost forces, and numerical tests evaluating its accuracy relative to…
(In-)Stability and Stabilisation of QNL-Type Atomistic-to-Continuum Coupling Methods
Christoph Ortner, Alexander Shapeev, Lei Zhang
We study the stability of ghost force-free energy-based atomistic-to-continuum coupling methods. In 1D we essentially complete the theory by introducing a universally stable a/c co…
Construction and sharp consistency estimates for atomistic/continuum coupling methods with general interfaces: a 2D model problem
Christoph Ortner, Lei Zhang
We present a new variant of the geometry reconstruction approach for the formulation of atomistic/continuum coupling methods (a/c methods). For multi-body nearest-neighbour interac…