相关论文: Formulation and Analysis of Blended Atomistic to H…

We introduce a hybrid method to couple continuous Galerkin finite element methods and high-order finite difference methods in a nonconforming multiblock fashion. The aim is to optimize computational efficiency when complex geometries are…

We derive a model problem for quasicontinuum approximations that allows a simple, yet insightful, analysis of the optimal-order convergence rate in the continuum limit for both the energy-based quasicontinuum approximation and the…

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 are computationally prohibitive. Adaptive QM/MM coupling…

The development of patch test consistent quasicontinuum energies for multi-dimensional crystalline solids modeled by many-body potentials remains a challenge. The original quasicontinuum energy (QCE) has been implemented for many-body…

Classical atomistic simulations based on interatomic potentials resolve lattice instabilities, defect nucleation, and microstructure evolution with high fidelity, but their accessible system sizes remain far below those required for…

The formation and motion of lattice defects such as cracks, dislocations, or grain boundaries, occurs when the lattice configuration loses stability, that is, when an eigenvalue of the Hessian of the lattice energy functional becomes…

In this tutorial-style review we discuss basic concepts of coupled cluster theory and recent developments that increase its computational efficiency for calculations of molecules, solids and materials in general. We will touch upon the…

We present a multiscale modeling approach that concurrently couples quantum mechanical, classical atomistic and continuum mechanics simulations in a unified fashion for metals. This approach is particular useful for systems where chemical…

This paper proposes a novel higher-order multi-scale (HOMS) computational method, which is highly targeted for efficient, high-accuracy and low-computational-cost simulation of hygro-thermo-mechanical (H-T-M) coupling problems in…

A Nitche's method is presented to couple different mechanical models. They include coupling of a solid and a beam and of a solid and a plate. Both conforming and non-conforming formulations are presented. In a non-conforming for- mulation,…

Adaptive finite element methods are a powerful tool to obtain numerical simulation results in a reasonable time. Due to complex chemical and mechanical couplings in lithium-ion batteries, numerical simulations are very helpful to…

In the present work, we consider multi-scale computation and convergence for nonlinear time-dependent thermo-mechanical equations of inhomogeneous shells possessing temperature-dependent material properties and orthogonal periodic…

We apply the microscopic coupled-cluster method (CCM) to the spin-$1\over2$ $XXZ$ models on both the one-dimensional chain and the two-dimensional square lattice. Based on a systematic approximation scheme of the CCM developed by us…

We present a hybrid continuum-atomistic scheme which combines molecular dynamics (MD) simulations with on-the-fly machine learning techniques for the accurate and efficient prediction of multiscale fluidic systems. By using a Gaussian…

Improving the efficiency and accuracy of energy calculations has been of significant and continued interest in the area of materials informatics, a field that applies machine learning techniques to computational materials data. Here, we…

For a general class of atomistic-to-continuum coupling methods, coupling multi-body interatomic potentials with a P1-finite element discretisation of Cauchy--Born nonlinear elasticity, this paper adresses the question whether patch test…

For multiscale gas flows, kinetic-continuum hybrid method is usually used to balance the computational accuracy and efficiency. However, the kinetic-continuum coupling is not straightforward since the coupled methods are based on different…

We consider an atomistic model defined through an interaction field satisfying a variational principle, and can therefore be considered a toy model of (orbital free) density functional theory. We investigate atomistic-to-continuum coupling…

The regular Cauchy--Born method is a useful and efficient tool for analyzing bulk properties of materials in the absence of defects. However, the method normally fails to capture surface effects, which are essential to determining material…

In this study, we leverage a mixture model learning approach to identify defects in laser-based Additive Manufacturing (AM) processes. By incorporating physics based principles, we also ensure that the model is sensitive to meaningful…