Related papers: Convergence of a force-based hybrid method for ato…
We formulate the blended force-based quasicontinuum (BQCF) method for multilattices and develop rigorous error estimates in terms of the approximation parameters: atomistic region, blending region and continuum finite element mesh.…
We show existence of solutions for the equations of static atomistic nonlinear elasticity theory on a bounded domain with prescribed boundary values. We also show their convergence to the solutions of continuum nonlinear elasticity theory,…
We formulate and analyze an optimization-based Atomistic-to-Continuum (AtC) coupling method for problems with point defects. Near the defect core the method employs a potential-based atomistic model, which enables accurate simulation of the…
We study an atomistic model that describes the microscopic formation of material voids inside elastically stressed solids under an additional curvature regularization at the discrete level. Using a discrete-to-continuum analysis, by means…
In this work we propose and analyze a novel Hybrid High-Order discretization of a class of (linear and) nonlinear elasticity models in the small deformation regime which are of common use in solid mechanics. The proposed method is valid in…
QM/MM hybrid methods employ accurate quantum (QM) models only in regions of interest (defects) and switch to computationally cheaper interatomic potential (MM) models to describe the crystalline bulk. We develop two QM/MM hybrid methods for…
Local-nonlocal coupling approaches provide a means to combine the computational efficiency of local models and the accuracy of nonlocal models. This paper studies the continuous and discrete formulations of three existing approaches for the…
The paper proposes a novel hybrid method for solving equilibrium problems and fixed point problems. By constructing specially cutting-halfspaces, in this algorithm, only an optimization program is solved at each iteration without the…
We propose a study of the Adaptive Biasing Force method's robustness under generic (possibly non-conservative) forces. We first ensure the flat histogram property is satisfied in all cases. We then introduce a fixed point problem yielding…
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,…
We present classical and quantum mechanical descriptions of lattice dynamics, from the atomic to the continuum scale, using atomic scale symmetry modes and their constraint equations. This approach is demonstrated for a one-dimensional…
A sharp stability analysis of atomistic-to-continuum coupling methods is essential for evaluating their capabilities for predicting the formation and motion of lattice defects. We formulate a simple one-dimensional model problem and give a…
Due to their algorithmic simplicity and high accuracy, force-based model coupling techniques are an exciting development in computational physics. For example, the force-based quasicontinuum approximation is the only known pointwise…
Atomistic-to-Continuum (AtC) coupling methods are a novel means of computing the properties of a discrete crystal structure, such as those containing defects, that combine the accuracy of an atomistic (fully discrete) model with the…
In this work, a nonlinear momentum method is introduced to enhance the convergence performance of momentum-based gradient optimization algorithms. Classical momentum methods, such as the Heavy Ball method, can be viewed as a dynamical…
We analyze a force-based quasicontinuum approximation to a one-dimensional system of atoms that interact by a classical atomistic potential. This force-based quasicontinuum approximation is derived as the modification of an energy-based…
An original spectral study of the compressible hybrid lattice Boltzmann method (HLBM) on standard lattice is proposed. In this framework, the mass and momentum equations are addressed using the lattice Boltzmann method (LBM), while finite…
In this paper, we present a family of new mixed finite element methods for linear elasticity for both spatial dimensions $n=2,3$, which yields a conforming and strongly symmetric approximation for stress. Applying…
We show that the Cauchy--Born model of a single-species 2-lattice is second order if the atomistic and continuum kinematics are connected in a novel way. Our proof uses a generalization to 2-lattices of the point symmetry of Bravais…
We study gradient field models on an integer lattice with non-convex interactions. These models emerge in distinct branches of physics and mathematics under various names. In particular, as zero-mass lattice (Euclidean) quantum field…