Related papers: Blended Ghost Force Correction Method for 3D Cryst…
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 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…
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…
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…
We study a force-based hybrid method that couples atomistic models with nonlinear Cauchy-Born elasticity models. We show that the proposed scheme converges quadratically to the solution of the atomistic model, as the ratio between lattice…
Fluctuating lattice Boltzmann solvers are widely employed to model mesoscopic fluid behavior in soft-matter systems, including colloidal suspensions and dilute polymer solutions. Despite their utility, these methods can lose accuracy and…
Ensemble density-functional theory (eDFT) suffers from the so-called "ghost interaction" error when approximate exchange-correlation functionals are used. In this work, we present a rigorous ghost interaction correction (GIC) scheme in the…
We formulate a new atomistic/continuum (a/c) coupling scheme that employs the boundary element method (BEM) to obtain an improved far-field boundary condition. We establish sharp error bounds in a 2D model problem for a point defect…
We present a new optimization-based method for atomistic-to-continuum (AtC) coupling. The main idea is to cast the coupling of the atomistic and continuum models as a constrained optimization problem with virtual Dirichlet controls on the…
Point cloud completion aims to recover complete 3D geometry from partial observations caused by limited viewpoints and occlusions. Existing learning-based works, including 3D Convolutional Neural Network (CNN)-based, point-based, and…
The adaptive BDDC method is extended to the selection of face constraints in three dimensions. A new implementation of the BDDC method is presented based on a global formulation without an explicit coarse problem, with massive parallelism…
The simulation of geometrically resolved rigid particles in a fluid relies on coupling algorithms to transfer momentum both ways between the particles and the fluid. In this article, the fluid flow is modeled with a parallel Lattice…
The coupling effects in multiphysics processes are often neglected in designing multiscale methods. The coupling may be described by a non-positive definite operator, which in turn brings significant challenges in multiscale simulations. In…
The generator coordinate method (GCM) casts the wavefunction as an integral over a weighted set of non-orthogonal single determinantal states. In principle this representation can be used like the configuration interaction (CI) or shell…
A common observation from an atomistic to continuum coupling method is that the error is often generated and concentrated near the interface, where the two models are combined. In this paper, a new method is proposed to suppress the error…
Point cloud anomaly detection is essential for various industrial applications. The huge computation and storage costs caused by the increasing product classes limit the application of single-class unsupervised methods, necessitating the…
Here, we review the basic concepts and applications of the phase-field-crystal (PFC) method, which is one of the latest simulation methodologies in materials science for problems, where atomic- and microscales are tightly coupled. The PFC…
This paper proposes a novel "auto-agglomerative" 3D fracture assembly method, PuzzleFusion++, resembling how humans solve challenging spatial puzzles. Starting from individual fragments, the approach 1) aligns and merges fragments into…
This paper introduces a new structural phase field crystal (PFC) type model that expands the PFC methodology to a wider class of structurally complex crystal structures than previously possible. Specifically, our new approach allows for…
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…