Related papers: Aperiodic defects in periodic solids
We analyze the convergence of piecewise collocation methods for computing periodic solutions of general retarded functional differential equations under the abstract framework recently developed in [S. Maset, Numer. Math. (2016)…
Periodic micromagnetic finite element method (PM-FEM) is introduced to solve periodic unit cell problems using the Landau-Lifshitz-Gilbert equation. PM-FEM is applicable to general problems with 1D, 2D, and 3D periodicities. PM-FEM is based…
In this paper, we develop an accurate and efficient framework for computing subwavelength guided modes in high-contrast periodic media with line defects, based on a tight-binding approximation. The physical problem is formulated as an…
A first principles quantum formalism to describe the non-adiabatic dynamics of electrons and nuclei based on a second quantization representation (SQR) of the electronic motion combined with the usual representation of the nuclear…
We present a formulation of spin-conserving and spin-flip, hybrid time-dependent density functional theory (TDDFT), including the calculation of analytical forces, which allows for efficient calculations of excited state properties of…
Modeling semicoherent metal-metal interfaces has so far been performed using atomistic simulations based on semiempirical interatomic potentials. We demonstrate through more precise ab-initio calculations that key conclusions drawn from…
In computational models of particle packings with periodic boundary conditions, it is assumed that the packing is attached to exact copies of itself in all possible directions. The periodicity of the boundary then requires that all of the…
Delay coordinates are a widely used technique to pass from observations of a dynamical system to a representation of the dynamical system as an embedding in Euclidean space. Current proofs show that delay coordinates of a given dynamical…
We study long-range morphological changes in atomic monolayers on solid substrates induced by different types of defects; e.g., by monoatomic steps in the surface, or by the tip of an atomic force microscope (AFM), placed at some distance…
We study various aspects of codimension one defects in free scalar field theory, with particular emphasis on line defects in two-dimensions. These defects are generically non-conformal, but include conformal and topological defects as…
In materials science, point defects play a crucial role in materials properties. This is particularly well known for the wide band gap insulators where the defect formation/compensation determines the equilibrium Fermi level and generally…
The paper presents the first rigorous error analysis of an unfitted finite element method for a linear parabolic problem posed on an evolving domain $\Omega(t)$ that may undergo a topological change, such as, for example, a domain…
Determination of defect ionization energy in low-dimensional semiconductors has been a long-standing unsolved problem in first-principles defect calculations because the commonly used methods based on jellium model introduce an unphysical…
A topological defect network (TDN) is formed by a network of topological defects embedded within a topological quantum field theory (TQFT). TDNs were introduced recently for the purpose of describing fracton topological phases of matter…
Debye-Huckel (DH) theory is extended to treat two-component size- and charge-asymmetric primitive models, focussing primarily on the 1:1 additive hard-sphere electrolyte with, say, negative ion diameters, a--, larger than the positive ion…
We review two methods used to approach the condensation of defects phenomenon. Analyzing in details their structure, we show that in the limit where the defects proliferate until occupy the whole space these two methods are dual equivalent…
Using the embedded defect method, we classify the possible embeddings of a 't Hooft-Polyakov monopole in a general gauge theory. We then discuss some similarities with embedded vortices and relate our results to fundamental monopoles.
Recent advances in scanning transmission electron and scanning tunneling microscopies allow researchers to measure materials structural and electronic properties, such as atomic displacements and charge density modulations, at an Angstrom…
To investigate inelastic electron scattering, which is ubiquitous in various fields of study, we carry out ab initio study of the real-time dynamics of a one-dimensional electron wave packet scattered by a hydrogen atom using different…
We present a comparative study of metal-organic interface properties obtained from dispersion corrected density functional theory calculations based on two different approaches: the periodic slab supercell technique and cluster models with…