Related papers: Analysis of Blended Atomistic/Continuum Hybrid Met…
The quasicontinuum method was originally introduced to bridge across length scales -- from atomistics to significantly larger continuum scales -- thus overcoming a key limitation of classical atomic-scale simulation techniques while solely…
A new class of matching condition between the atomistic and continuum regions is presented for the multi-scale modeling of crystals. They ensure the accurate passage of large scale information between the atomistic and continuum regions and…
The direct numerical simulation of particulate systems offers a unique approach to study the dynamics of fluid-solid suspensions by fully resolving the submerged particles and without introducing empirical models. For the lattice Boltzmann…
In this work we apply Thompson's method (of the dimensions and scales) to study some features of the Quantum Electro and Chromodynamics. This heuristic method can be considered as a simple and alternative way to the Renormalisation Group…
This paper presents a stable finite element approximation for the acoustic wave equation on second-order form, with perfectly matched layers (PML) at the boundaries. Energy estimates are derived for varying PML damping for both the discrete…
We consider an interface problem often arising in transport problems: a coupled system of partial differential equations with one (elliptic) transport equation on a bounded domain and one equation (in this case the Laplace problem) on the…
Two-particle angular correlations have been widely used as a tool to explore particle production mechanisms in heavy-ion collisions. The mixed-event technique is generally used as a standard method to correct for finite-acceptance effects.…
We study the atomistic-to-continuum limit for a model of a quasi-static crack evolution driven by time-dependent boundary conditions. We consider a two-dimensional atomic mass spring system whose interactions are modeled by classical…
Traditional force fields commonly use a combination of bonded torsional terms and empirically scaled non-bonded interactions to capture 1-4 energies and forces of atoms separated by three bonds in a molecule. While this approach can yield…
Atomistic pseudopotential plus configuration interaction calculations of the energy needed to charge dots by either electrons or holes are described, and contrasted with the widely used, but highly simplified two-dimensional parabolic…
We prove the convergence of an adaptive mixed finite element method (AMFEM) for (nonsymmetric) convection-diffusion-reaction equations. The convergence result holds from the cases where convection or reaction is not present to convection-or…
The methodology based on the association of the Variational Method with Supersymmetric Quantum Mechanics is used to evaluate the energy states of the confined hydrogen atom.
A quantitative investigation into the modification of ground-state field structures in two-color QCD (QC$_2$D) is presented at finite chemical potential. Using lattice simulations with Wilson gauge and fermion actions, we explore the…
A Multi-Phase Transport (AMPT) model is used to study the efficacy of shape-engineered events to delineate the degree of coupling between the linear and nonlinear contributions to the higher-order flow harmonics $v_{4}$ and $v_{5}$. The…
The possibility to construct and parametrize the nonbonded interactions in atomistic force fields based on the valence electron structure of molecules is explored in this paper. Three different charge distribution models using simple…
We present classical and quantum mechanical descriptions of lattice dynamics, from the atomic to the continuum scale, using atomic scale symmetry modes and their constraint equations. This approach is demonstrated for a one-dimensional…
We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution…
Free energy sampling methods allow studying the full dynamics of activated processes. Unfortunately, the affordable accuracy of the potential describing the energy and forces of the system is usually rather low. Here we introduce a new…
We develop an inertial coupling method for modeling the dynamics of point-like 'blob' particles immersed in an incompressible fluid, generalizing previous work for compressible fluids. The coupling consistently includes excess (positive or…
We introduce a new approach to deriving approximate analytical solutions of a harmonic oscillator damped by purely nonlinear, or combinations of linear and nonlinear damping forces. Our approach is based on choosing a suitable trial…