Related papers: Convergence of a force-based hybrid method for ato…
Mixed atomistic and continuum methods offer the possibility of carrying out simulations of material properties at both larger length scales and longer times than direct atomistic calculations. The quasi-continuum method links atomistic and…
Time-dependent density functional theory, proposed recently in the context of atomic diffusion and non-equilibrium processes in solids, is tested against Monte Carlo simulation. In order to assess the basic approximation of that theory, the…
A conformal gauge theory is used to describe and unify myriad electromechanical and magnetomechanical coupling effects observed in solid continua. Using a space-time pseudo-Riemannian metric in a finite-deformation setup and exploiting the…
In this paper, a hybrid quasi-static atomistic simulation method at finite temperature is developed, which combines the advantages of MD for thermal equilibrium and atomic-scale finite element method (AFEM) for efficient equilibration. Some…
This paper considers the coupled problem of a three-dimensional elastic body and a two-dimensional plate, which are rigidly connected at their interface. The plate consists of a plane elasticity model along the longitudinal direction and a…
We propose a hybrid deterministic and stochastic approach to achieve extended time scales in atomistic simulations that combines the strengths of molecular dynamics (MD) and Monte Carlo (MC) simulations in an easy-to-implement way. The…
For the planar Navier--Lam\'e equation in mixed form with symmetric stress tensors, we prove the uniform quasi-optimal convergence of an adaptive method based on the hybridized mixed finite element proposed in [Gong, Wu, and Xu:…
We discuss hybrid atomistic-continuum methods for multiscale hydrodynamic applications. Both dense fluid and dilute gas formulations are considered. The choice of coupling method and its relation to the fluid physics is discussed. The…
Stochastic simulation methods can be applied successfully to model exact spatio-temporally resolved reaction-diffusion systems. However, in many cases, these methods can quickly become extremely computationally intensive with increasing…
We formulate gauge invariance for the equilibrium statistical mechanics of classical multi-component systems. Species-resolved phase space shifting constitutes a gauge transformation which we analyze using Noether's theorem and shifting…
New low-order $H(\textrm{div})$-conforming finite elements for symmetric tensors are constructed in arbitrary dimension. The space of shape functions is defined by enriching the symmetric quadratic polynomial space with the $(d+1)$-order…
A four-way coupling scheme for the direct numerical simulation of particle-laden flows is developed and analyzed. It employs a novel adaptive multi-relaxation time lattice Boltzmann method to simulate the fluid phase efficiently. The…
Expressions are obtained for force and couple densities and stress tensors in macroscopic models for nematic liquid crystals subjected to electric fields. The coupling between the liquid crystal orientational properties and the electric…
In this paper we propose a nonconforming finite element method for the solution of the ill-posed elliptic Cauchy problem. We prove error estimates using continuous dependence estimates in the $L^2$-norm. The effect of perturbations in data…
An exact transformation method is introduced that reduces the governing equations of a continuum structure coupled to strong nonlinearities to a low dimensional equation with memory. The method is general and well suited to problems with…
In this work, we study a primal hybrid finite element method for the approximation of linear elasticity problems, posed in terms of displacement, an auxiliary pressure field, and a Lagrange multiplier related to the traction. We develop a…
The extended Hubbard Hamiltonian is a widely accepted model for uncovering the effects of strong correlations on the phase diagram of low-dimensional systems, and a variety of theoretical techniques have been applied to it. In this paper…
We present an atomic scale theory of lattice distortions using strain related variables and their constraint equations. Our approach connects constrained {\it atomic length} scale variations to {\it continuum} elasticity and describes…
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…
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…