相关论文: Atomistic-Continuum Coupling by Homogenization

For the study of complex synthetic and biological molecular systems by computer simulations one is still restricted to simple model systems or to by far too small time scales. To overcome this problem multiscale techniques are being…

This paper presents a homogenization framework for elastomeric metamaterials exhibiting long-range correlated fluctuation fields. Based on full-scale numerical simulations on a class of such materials, an ansatz is proposed that allows to…

Quantum simulation of non-Abelian gauge theories requires careful handling of gauge redundancy. We address this challenge by presenting universal principles for treating gauge symmetry that apply to any quantum simulation approach,…

It is well known that the classical energetically consistent micropolar model has limits in simulating the frequency band structure of packed granular materials (see Merkel et al., 2011). It is here shown that if a standard continualization…

Recent developments dedicated to the building of multiscale mechanical and chemical constitutive laws for energetic molecular crystals are presented and discussed. In particular, various tools have been specifically incorporated in…

Lattice gauge theories are fundamental to our understanding of high-energy physics. Nevertheless, the search for suitable platforms for their quantum simulation has proven difficult. We show that the Abelian Higgs model in 1+1 dimensions is…

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…

Understanding the realization of thermal equilibrium through the thermalization process in a many-body system is a fundamental and complex scientific question, bridging thermodynamics and classical dynamics and connecting to a host of…

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…

Solid-state molecular qubits with open-shell ground states have great potential for addressability, scalability, and tunability, but understanding the fundamental limits of quantum coherence in these systems is challenging due to the…

The simulation of charge transport in ultra-scaled electronic devices requires the knowledge of the atomic configuration and the associated potential. Such "atomistic" device simulation is most commonly handled using a tight-binding…

Soft materials (e.g., enveloped viruses, liposomes, membranes and supercooled liquids) simultaneously deform or display collective behaviors, while undergoing atomic scale vibrations and collisions. While the multiple space-time character…

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…

In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the…

We are interested in the homogenization of elastic-electric coupling equation, with rapidly oscillating coefficients, in periodically perforated piezoelectric body. We justify the two first terms in the usual asymptotic development of the…

We solve the nuclear two-body and three-body bound states via quantum simulations of pionless effective field theory on a lattice in position space. While the employed lattice remains small, the usage of local Hamiltonians including two-…

Adaptive precision molecular dynamics simulations have developed along energy- and force-coupling approaches, which allow for a continuous transition between different particle descriptions or interaction potentials. Most approaches…

The bi-continuum model composed of two interpenetrating and dynamically coupled material continua is analysed as a simplified but relatively accurate way to describe some physical phenomena in crystalline solids. The essential novelty of…

Direct numerical simulations of mechanical metamaterials are prohibitively expensive due to the separation of scales between the lattice and the macrostructural size. Hence, multiscale continuum analysis plays a pivotal role in the…

We study an atomistic model that describes the microscopic formation of material voids inside elastically stressed solids under an additional curvature regularization at the discrete level. Using a discrete-to-continuum analysis, by means…