Abstract Machine-learned interatomic potentials (MLIPs) are typically trained on datasets
that encompass a restricted subset of possible input structures, which presents a potential …

We develop and analyze a framework for consistent QM/MM (quantum/classic) hybrid
models of crystalline defects, which admits general atomistic interactions including …

This paper is concerned with a blood flow problem coupled with a slow plaque growth at the
artery wall. In the model, the micro (fast) system is the Navier–Stokes equation with a …

We present an efficient a posteriori error control strategy for an energy-based concurrent
multiscale method with sharp interface in molecular mechanics, namely the geometric …

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

Multiscale coupling methods are significant methodologies for the modeling and simulation
of materials with defects, intending to achieve the (quasi-) optimal balance of accuracy and …

Hybrid quantum mechanics/molecular mechanics (QM/MM) models play a pivotal role in
molecular simulations. These models provide a balance between accuracy, surpassing pure …

Adaptive atomistic/continuum (a/c) coupling method is an important method for the
simulation of material and atomistic systems with defects to achieve the balance of accuracy …

The efficient and accurate simulation of material systems with defects using atomistic-to-
continuum (a/c) coupling methods is a topic of considerable interest in the field of …

Lattice defects in crystalline materials create long-range elastic fields that can be modeled
on the atomistic scale. The low rank structures of defect configurations are revealed by a …