相关论文: Atomistic-Continuum Coupling by Homogenization
In this work, we have developed a multiscale computational algorithm to couple finite element method with an open source molecular dynamics code --- the Large scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) --- to perform…
There are problems with defining the thermodynamic limit of systems with long-range interactions; as a result, the thermodynamic behavior of these types of systems is anomalous. In the present work, we review some concepts from both…
We present a systematic semiclassical model for the simulation of the dynamics of a single two-level atom strongly coupled to a driven high-finesse optical cavity. From the Fokker-Planck equation of the combined atom-field Wigner function…
In this contribution we investigate the application of phase-field fracture models on non-linear multiscale computational homogenization schemes. In particular, we introduce different phase-fields on a two-scale problem and develop a…
In the first part of this paper, we apply a well known discrete-to-continuum approach to a Frenkel-Kontorova-type model of an infinitely long one-dimensional chain of atoms weakly interacting with a line of fixed atoms. The rescaled model…
Atomic scale simulations at finite temperature are an ideal approach to study the thermodynamic properties of magnetic transition metals. However, the development of interatomic potentials explicitly taking into account magnetic variables…
A new approach to the problem of topological freezing in gauge theories is introduced in which a physical volume preserving coarsening of the lattice induces sufficient energy variation in the Hamiltonian to overcome large topological…
In most simulations of nonrelativistic nuclear systems, the wave functions found solving the many-body Schr\"odinger equations describe the quantum-mechanical amplitudes of the nucleonic degrees of freedom. In those simulations the pionic…
We present a thermodynamically consistent theoretical framework for lyotropic liquid crystals (LCs) based on the GENERIC (General Equation for the Non-Equilibrium Reversible-Irreversible Coupling) formalism. This formalism ensures…
Classical simulation of quantum systems plays an important role in the study of many-body phenomena and in the benchmarking and verification of quantum technologies. Exact simulation is often limited to small systems because the dimension…
The increasing scale and nonlinearity of modern energy and power system problems pose significant challenges to classical numerical solvers. In parallel, advances in quantum and quantum-inspired hardware are expected to improve scalability…
Spontaneous onset of a low temperature topologically ordered phase in a 2-dimensional (2D) lattice model of uniaxial liquid crystal (LC) was debated extensively pointing to a suspected underlying mechanism affecting the RG flow near the…
A variational coarse-graining framework for heterogeneous media is developed that allows for a seamless transition from the traditional static scenario to a arbitrary loading conditions, including inertia effects and body forces. The…
Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since, investigations on mechanical behavior of materials at micro/nanoscale…
We present a quantum simulation scheme for the Abelian-Higgs lattice gauge theory using ultracold bosonic atoms in optical lattices. The model contains both gauge and Higgs scalar fields, and exhibits interesting phases related to…
The goal of the present account is to review our efforts to obtain and apply a ``collective'' Hamiltonian for a few, approximately decoupled, adiabatic degrees of freedom, starting from a Hamiltonian system with more or many more degrees of…
In the fundamental laws of physics, gauge fields mediate the interaction between charged particles. An example is quantum electrodynamics -- the theory of electrons interacting with the electromagnetic field -- based on U(1) gauge symmetry.…
To study asymptotic structures, we regularize Einstein's field equations by means of conformal transformations. The conformal factor is chosen so that it carries a dimensional scale that captures crucial asymptotic features. By choosing a…
Simulation schemes that allow to change molecular representation in a subvolume of the simulation box while preserving the equilibrium with the surrounding introduce conceptual problems of thermodynamic consistency. In this work we present…
The full design of relevant systems for quantum applications, ranging from quantum simulation to sensing, is presented using a combination of atomistic methods. A prototypical system features a two-dimensional ordered distribution of spins…