Related papers: Quantifying Atomic Structural Disorder Using Procr…
We propose a concept of disordered resonant media, which are characterized by random variations of their parameters along the light propagation direction. In particular, a simple model of disorder considered in the paper implies random…
Functional properties of nanomaterials strongly depend on their surface atomic structure, but they often become largely different from their bulk structure, exhibiting surface reconstructions and relaxations. However, most of the surface…
The applications of machine learning techniques to chemistry and materials science become more numerous by the day. The main challenge is to devise representations of atomic systems that are at the same time complete and concise, so as to…
Eficient, physically-inspired descriptors of the structure and composition of molecules and materials play a key role in the application of machine-learning techniques to atomistic simulations. The proliferation of approaches, as well as…
Structural defects within amorphous packings of symmetric particles can be characterized using a machine learning approach that incorporates structure functions of radial distances and angular arrangement. This yields a scalar field,…
We analyze the electronic structure of atoms in the first, second and third periods using the electronic kinetic energy density and stress tensor density, which are local quantities motivated by quantum field theoretic consideration,…
The realization of topological states of matter in ultracold atomic gases is currently the subject of intense experimental activity. Using a synthetic dimension, encoded in a non-spatial degree of freedom, can greatly simplify the…
We present a geometrical analysis of the protrusion statistics of side chains in more than 4,000 high-resolution protein structures. We employ a coarse-grained representation of the protein backbone viewed as a linear chain of C{\alpha}…
Porous microstructures, while central to many functional materials, remain difficult to characterize quantitatively by atom probe tomography (APT). Although several strategies have been proposed over the past decade, most remain constrained…
We explore the interplay of disorder and topological phenomena in honeycomb lattices of atoms coupled by the electromagnetic field. On the one hand, disorder can trigger transitions between distinct topological phases and drive the lattice…
Localized waves in disordered one-dimensional materials have been studied for decades, including white-noise and correlated disorder, as well as quasi-periodic disorder. How these wave phenomena relate to those in crystalline (periodic…
Understanding scattering mechanisms in semiconductor heterostructures is crucial to reducing sources of disorder and ensuring high yield and uniformity in large spin qubit arrays. Disorder of the parent two-dimensional electron or hole gas…
A definition of structural diversity, adapted from the biodiversity literature, is introduced to provide a general characterization of structures of condensed matter. Using the Favored Local Structure (FLS) lattice model as a testbed, the…
The Sudden Approximation (SA) for scattering of atoms from surfaces is generalized to allow for double collision events and scattering from time-dependent quantum liquid surfaces. The resulting new schemes retain the simplicity of the…
This paper focuses on the development of the atomistic framework for determining the lower scale mechanical parameters of single components of a metal matrix composite for final application to a micromechanical damage model. Here, the…
Spontaneous strain localization occurs during mechanical tests of a model amorphous solid simulated using molecular dynamics. The degree of localization depends upon the extent of structural relaxation prior to mechanical testing. In the…
We analyze the spatial structure of asymptotics of a solution to a singularly perturbed system of mass transfer equations. The leading term of the asymptotics is described by a parabolic equation with possibly degenerate spatial part. We…
By employing Random Matrix Theory (RMT) and first-principle calculations, we investigated the behavior of Anderson localization in 1D, 2D and 3D systems characterized by a varying disorder. In particular, we considered random binary layer…
We develop a formalism for mapping the exact dynamics of an ensemble of disordered quantum systems onto the dynamics of a single particle propagating along a semi-infinite lattice, with parameters determined by the probability distribution…
The level curvature distribution function is studied both analytically and numerically for the case of T-breaking perturbations over the orthogonal ensemble. The leading correction to the shape of the curvature distribution beyond the…