Related papers: Analysis of Blended Atomistic/Continuum Hybrid Met…
To expand the existing QUEST database of accurate vertical transition energies [\href{https://doi.org/10.1002/wcms.1517}{V\'eril et al.~\textit{WIREs Comput.~Mol.~Sci.} \textbf{2021}, \textit{11}, e1517}], we have modeled more than 100…
The rigorous convergence analysis of adaptive finite element methods for regularized variational models of quasi-static brittle fracture in strain-limiting elastic solids is presented. This work introduces two novel adaptive mesh refinement…
A semi-grand-canonical Monte Carlo algorithm is employed in conjunction with the bond fluctuation model to investigate the critical properties of an asymmetric binary (AB) polymer mixture. By applying the equal peak-weight criterion to the…
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…
We consider an atomistic model defined through an interaction field satisfying a variational principle, and can therefore be considered a toy model of (orbital free) density functional theory. We investigate atomistic-to-continuum coupling…
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…
We consider a 1D periodic atomistic model, for which we formulate and analyze an adaptive variant of a quasicontinuum method. We establish a posteriori error estimates for the energy norm and for the energy, based on a posteriori residual…
For multiscale gas flows, kinetic-continuum hybrid method is usually used to balance the computational accuracy and efficiency. However, the kinetic-continuum coupling is not straightforward since the coupled methods are based on different…
We investigate a quasicontinuum method by means of analytical tools. More precisely, we compare a discrete-to-continuum analysis of an atomistic one-dimensional model problem with a corresponding quasicontinuum model. We consider next and…
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…
This work is devoted to the consistent modeling of a three-phase mixture of a gas, a liquid and its vapor. Since the gas and the vapor are mis-cible, the mixture is subjected to a non-symmetric constraint on the volume. Adopting the Gibbs…
Contrary to the assumption that most quantum error-correcting codes (QECC) make, it is expected that phase errors are much more likely than bit errors in physical devices. By employing the entanglement-assisted stabilizer formalism, we…
We have further developed and extended a method for calculation of atomic properties based on a combination of the configuration interaction and coupled-cluster approach. We have applied this approach to the calculation of different…
This paper proposes a finite element method that couples mixed and Lagrange finite elements to efficiently capture stress concentrations in elasticity problems. The method employs conforming mixed finite elements in regions with stress…
Existing beam contact formulations can be categorized in point contact models that consider a discrete contact force at the closest point of the beams, and line contact models that assume distributed contact forces. In this work, it will be…
We develop and analyze a framework for consistent QM/MM (quantum/classic) hybrid models of crystalline defects, which admits general atomistic interactions including traditional off-the-shell interatomic potentials as well as state of art…
This two-part paper proposes a compositional and equilibrium-free approach to analyzing power system stability. In Part I, we have established the stability theory and proposed stability conditions based on the delta dissipativity. In Part…
We investigate the convergence of coupled-cluster correlation energies and related quantities with respect to the employed basis set size for the uniform electron gas to gain a better understanding of the basis set incompleteness error. To…
In electromagnetic analysis, the finite element and boundary element methods jointly known as 'FEM-BEM coupling' is applied for numerically solving levitation problem based on eddy current. The main focus behind this coupled analysis method…
We study the behavior of atomistic models in general dimensions under uniaxial tension and investigate the system for critical fracture loads. We rigorously prove that in the discrete-to-continuum limit the minimal energy satisfies a…