相关论文: Atomistic-Continuum Coupling by Homogenization
Simulations that couple different classical molecular models in an adaptive way by changing the number of degrees of freedom on the fly, are available within reasonably consistent theoretical frameworks. The same does not occur when it…
In order to predict the long-term effects of irradiation on the material properties of tungsten, a continuum approach to simulating the interactions of dislocation loops, which arise from radiation damage, is proposed. Continuum models of…
Non-equilibrium thermodynamics can provide strong advantages when compared to more standard equilibrium situations. Here, we present a general framework to study its application to concrete problems, which is valid also beyond the…
We compare dynamical nonequilibrium molecular dynamics and continuum simulations of the dynamics of relaxation of a fluid system characterized by a non uniform density profile. Results match quite well as long as the lengthscale of density…
In this Chapter we reexamine the concept of $\textit{covalency}$ and $\textit{ionicity}$ on example of the simplest molecules. First, starting from the exact expression for the two-particle wave function in the case of $H_2$ molecule within…
We prove the two-scale transformation method which allows rigorous homogenisation of problems defined on locally periodic domains by transformation on periodic domains. The idea to consider periodic substitute problems was originally…
The properties of excited nuclear matter and the quest for a phase transition which is expected to exist in this system are the subject of intensive investigations. High energy nuclear collisions between finite nuclei which lead to matter…
The accurate and efficient computation of the deformation of crystalline solids requires the coupling of atomistic models near lattice defects such as cracks and dislocations with coarse-grained models away from the defects. Quasicontinuum…
Are the cohesive laws of interfaces sufficient for modelling fracture in polycrystals using the cohesive zone model? We examine this question by comparing a fully atomistic simulation of a silicon polycrystal to a finite element simulation…
The aim of hybrid methods in simulations is to communicate regions with disparate time and length scales. Here, a fluid described at the atomistic level within an inner region P is coupled to an outer region C described by continuum fluid…
Quantization in the minisuperspace of non minimal scalar-tensor theories leads to a partial differential equation which is non separable. Through a conformal transformation we can recast the Wheeler-DeWitt equation in an integrable form,…
The lattice compact Abelian Higgs model is a non-perturbative regularized formulation of low-energy scalar quantum electrodynamics. In 1+1 dimensions, this model can be quantum simulated using a ladder-shaped optical lattice with…
A key objective in nuclear and high-energy physics is to describe nonequilibrium dynamics of matter, e.g., in the early universe and in particle colliders, starting from the Standard Model. Classical-computing methods, via the framework of…
In Valence Change Memory (VCM) cells, the conductance of an insulating switching layer is reversibly modulated by creating and redistributing point defects under an external field. Accurate simulations of the switching dynamics of these…
Mechanical metamaterials feature engineered microstructures designed to exhibit exotic, and often counter-intuitive, effective behaviour. Such a behaviour is often achieved through instability-induced transformations of the underlying…
A temporal homogenization approach for the numerical simulation of atherosclerotic plaque growth is extended to fully coupled fluid-structure interaction (FSI) simulations. The numerical results indicate that the two-scale approach yields…
The present study concerns the numerical homogenization of second order hyperbolic equations in non-divergence form, where the model problem includes a rapidly oscillating coefficient function. These small scales influence the large scale…
Quantum link models provide an alternative non-perturbative formulation of Abelian and non-Abelian lattice gauge theories. They are ideally suited for quantum simulation, for example, using ultracold atoms in an optical lattice. This holds…
We propose a hybrid quantum-classical framework to solve the elastic scattering phase shift of two well-bound nuclei in an uncoupled channel. Within this framework, we develop a many-body formalism in which the continuum scattering states…
This paper presents a new adaptive multiscale homogenization scheme for the simulation of damage and fracture in concrete structures. A two-scale homogenization method, coupling meso-scale discrete particle models to macro- scale finite…