Related papers: An atomistic/continuum coupling method using enric…
A coupling approach is presented to combine a wave-based method to the standard finite element method. This coupling methodology is presented here for the Helmholtz equation but it can be applied to a wide range of wave propagation…
A framework is presented to design multirate time stepping algorithms for two dissipative models with coupling across a physical interface. The coupling takes the form of boundary conditions imposed on the interface, relating the solution…
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 and efficiency. Residual based a posteriori error estimator is…
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 present a multiscale atomistic-to-continuum method for ionic crystals with defects. Defects often play a central role in ionic and electronic solids, not only to limit reliability, but more importantly to enable the functionalities that…
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 posteriori error indicator for QM/MM coupling approximations. We…
Complementarity problems and variational inequalities arise in a wide variety of areas, including machine learning, planning, game theory, and physical simulation. In all of these areas, to handle large-scale problem instances, we need fast…
We present a new approach to using neural networks to approximate the solutions of variational equations, based on the adaptive construction of a sequence of finite-dimensional subspaces whose basis functions are realizations of a sequence…
Modeling flow in geosystems with natural fault is a challenging problem due to low permeability of fault compared to its surrounding porous media. One way to predict the behavior of the flow while taking the effects of fault into account is…
We report a novel hybrid method of simultaneous atomistic simulation of solids in critical regions (contacts surfaces, cracks areas, etc.), along with continuum modeling of other parts. The continuum is treated in terms of quasi-atoms of…
In two-phase flow simulations, a difficult issue is usually the treatment of surface tension effects. These cause a pressure jump that is proportional to the curvature of the interface separating the two fluids. Since the evaluation of the…
We formulate an atomistic-to-continuum coupling method based on blending atomistic and continuum forces. Our precise choice of blending mechanism is informed by theoretical predictions. We present a range of numerical experiments studying…
We propose an enriched finite element formulation to address the computational modeling of contact problems and the coupling of non-conforming discretizations in the small deformation setting. The displacement field is augmented by enriched…
We present a priori error estimates for a multirate time-stepping scheme for coupled differential equations. The discretization is based on Galerkin methods in time using two different time meshes for two parts of the problem. We aim at…
Ab initio modeling of electrochemical systems is becoming a key tool for understanding and predicting electrochemical behavior. Development and careful benchmarking of computational electrochemical methods are essential to ensure their…
We formulate an energy-based atomistic-to-continuum coupling method based on blending the quasicontinuum method for the simulation of crystal defects. We utilize theoretical results from Ortner and Van Koten (manuscript) to derive optimal…
In this paper, we develop an adaptive Generalized Multiscale Discontinuous Galerkin Method (GMs-DGM) for a class of high-contrast flow problems, and derive a-priori and a-posteriori error estimates for the method. Based on the a-posteriori…
We present a one-dimensional shear-force-driven droplet formation model with a flux-based error estimator. The model is derived using asymptotic expansion and a front-tracking method to simulate the droplet interface. The model is then…
We present a new framework for coarse-graining molecular dynamics models for crystalline solids. The reduction method is based on a Galerkin projection to a subspace, whose dimension is much smaller than that of the full atomistic model.…
Modeling point defects at an atomic scale requires careful treatment of the long-range atomic relaxations. This elastic field can strongly affect point defect properties calculated in atomistic simulations because of the finite size of the…