Related papers: Energy-based ghost force removing techniques for t…
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…
The atomistic to continuum interface for quasicontinuum energies exhibits nonzero forces under uniform strain that have been called ghost forces. In this paper, we prove for a linearization of a one-dimensional quasicontinuum energy around…
Atomistic/continuum coupling method is a class of multiscale computational method for the efficient simulation of crystalline defects. The recently developed blended ghost force correction (BGFC) method combines the efficiency of blending…
Adaptive quasicontinuum (QC) methods are important methodologies in molecular mechanics for the simulations of materials with defects, intending to achieve the optimal balance of accuracy and efficiency on the fly. In this study, we propose…
We derive an analytical expression for the solution of a two-dimensional quasicontinuum method with a planar interface. The expression is used to prove that the ghost force may lead to a finite size error for the gradient of the solution.…
Nonlocal models provide accurate representations of physical phenomena ranging from fracture mechanics to complex subsurface flows, where traditional partial differential equations fail to capture effects caused by long-range forces at the…
Lattice systems and discrete networks with dissipative interactions are successfully employed as meso-scale models of heterogeneous solids. As the application scale generally is much larger than that of the discrete links, physically…
Numerical error induced by the "ghost forces" in the quasicontinuum method is studied in the context of dynamic problems. The error in the ({W}^{1,\infty}) norm is analyzed for the time scale (\mc{O}(\eps)) and the time scale (\mc{O}(1))…
We present a posteriori error estimates for a recently developed atomistic/continuum coupling method, the Consistent Energy-Based QC Coupling method. The error estimate of the deformation gradient combines a residual estimate and an a…
Force-based atomistic-continuum hybrid methods are the only known pointwise consistent methods for coupling a general atomistic model to a finite element continuum model. For this reason, and due to their algorithmic simplicity, force-based…
Quantum circuit partitioning (QCP) is a hybrid quantum-classical approach that aims to simulate large quantum systems on smaller quantum computers. A quantum computation is divided into smaller subsystems and results of measurements on…
The quasicontinuum (QC) method, originally proposed by Tadmor, Ortiz and Phillips in 1996, is a computational technique that can efficiently handle regular atomistic lattices by combining continuum and atomistic approaches. In the present…
We combine the ideas of atomistic/continuum energy blending and ghost force correction to obtain an energy-based atomistic/continuum coupling scheme which has, for a range of benchmark problems, the same convergence rates as optimal…
Quasicrystals are one kind of space-filling structures. The traditional crystalline approximant method utilizes periodic structures to approximate quasicrystals. The errors of this approach come from two parts: the numerical discretization,…
The most essential concept in concurrent multiscale methods involving atomistic-continuum coupling is how to define the relation between atomistic and continuum regions. A well-known coupling method that has been frequently employed in…
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 present a practical implementation of an energy-based atomistic-to-continuum (a/c) coupling scheme without ghost forces, and numerical tests evaluating its accuracy relative to other types of a/c coupling schemes.
Nonlocality brings many challenges to the implementation of finite element methods (FEM) for nonlocal problems, such as large number of queries and invoke operations on the meshes. Besides, the interactions are usually limited to Euclidean…
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…
The atomistic-to-continuum (a/c) coupling methods, also known as the quasicontinuum (QC) methods, are a important class of concurrent multisacle methods for modeling and simulating materials with defects. The a/c methods aim to balance the…