Related papers: Analysis of Blended Atomistic/Continuum Hybrid Met…
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…
In this paper, we rigorously analyze the energy, momentum and magnetic moment behaviours of two splitting methods for solving charged-particle dynamics. The near-conservations of these invariants are given for the system under constant…
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…
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…
A novel embedded atom method (EAM) potential for the Xi-phases of Al-Pd-Mn has been determined with the force-matching method. Different combinations of analytic functions were tested for the pair and transfer part. The best results are…
In this work, we consider the error estimates and the long-time conservation or near-conservation of geometric structures, including energy, mass shell and phase-space volume, for four two-step symmetric methods applied to relativistic…
In this paper we discuss a hybridised method for FEM-BEM coupling. The coupling from both sides use a Nitsche type approach to couple to the trace variable. This leads to a formulation that is robust and flexible with respect to…
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…
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…
The non-linear collision-induced breakage equation has significant applications in particulate processes. Two semi-analytical techniques, namely homotopy analysis method (HAM) and accelerated homotopy perturbation method (AHPM) are…
The critical value of the atom-field coupling strength for a finite number of atoms is deter- mined by means of both, semiclassical and exact solutions. In the semiclassical approach we use a variational procedure with coherent and…
In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…
Post buckling problem of a large deformed beam is analyzed using canonical dual finite element method (CD-FEM). The feature of this method is to choose correctly the canonical dual stress so that the original non-convex potential energy…
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…
Precision tests of QCD perturbation theory are not readily available from experimental data. The main reasons are systematic uncertainties due to the confinement of quarks and gluons, as well as kinematical constraints which limit the…
We consider mixed finite element methods with exact symmetric stress tensors. We derive a new quasi-optimal a priori error estimate uniformly valid with respect to the compressibility. For the a posteriori error analysis we consider the…
We present a study of the two dimensional circular quantum dot model Hamiltonian using a range of quantum chemical ab initio methods. Ground and excited state energies are computed on different levels of perturbation theories including the…
In this paper, we mainly focus on the rigorous convergence analysis of two fully decoupled, unconditionally energy-stable methods for the diffuse interface two-phase magnetohydrodynamics (MHD) model. The two methods consist of the…
A simple model coupling a one-dimensional beam particle to a one-dimensional harmonic oscillator is used to explore complementarity and entanglement. This model, well-known in the inelastic scattering literature, is presented under three…
Modeling contact mechanics with high contrast coefficients presents significant mathematical and computational challenges, especially in achieving strongly symmetric stress approximations for mixed formulations. Due to the inherent…