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We present a novel approach for parameter-free modeling of the structural, dynamical and electronic properties of non-crystalline materials based on ab-initio Molecular Dynamics, improved signal processing technique and computer…

The atomic-level structure of bulk metallic glasses is a key determinant of their properties. An accurate representation of amorphous systems in computational studies has traditionally required large supercells that are unfortunately…

Based on a description of an amorphous solid as a collection of coupled nanosize molecular clusters referred as basic blocks, we analyse the statistical properties of its Hamiltonian. The information is then used to derive the ensemble…

The structural symmetry of solids plays an important role in defining their linear and nonlinear optical properties. The quest for versatile, cost-effective, large-scale, and defect-free approaches and materials platforms for tailoring…

In this paper, we review some recent work on amorphous materials using current "first principles" electronic structure/molecular dynamics techniques. The main theme of the paper is to emphasize new directions in the use of such ab initio…

Structured, periodic optical materials can be used to form photonic crystals capable of dispersing, routing, and trapping light. A similar phenomena in periodic elastic structures can be used to manipulate mechanical vibrations. Here we…

In this review article fundamentals of aberration corrected phase contrast transmission electron microscopy for the structural characterization of materials at atomic length scale is presented. The word structure entails atomic arrangement…

The microscopic structure of several amorphous substances often reveals complex patterns such as medium- or long-range order, spatial heterogeneity, and even local polycrystallinity. To capture all these features, models usually incorporate…

Determining atomistic structures from characterization data is one of the most common yet intricate problems in materials science. Particularly in amorphous materials, proposing structures that balance realism and agreement with experiments…

We present a theoretical study of the optical response of a nonlinear oscillator formed by coupling a metal nanoparticle local surface plasmon resonance to excitonic degrees of freedom in a monolayer transition-metal dichalcogenide. We show…

The first step in the construction of a regression model or a data-driven analysis, aiming to predict or elucidate the relationship between the atomic scale structure of matter and its properties, involves transforming the Cartesian…

The development of high-resolution imaging methods such as electron and scanning probe microscopy and atomic probe tomography have provided a wealth of information on structure and functionalities of solids. The availability of this data in…

Scientists use imaging to identify objects of interest and infer properties of these objects. The locations of these objects are often measured with error, which when ignored leads to biased parameter estimates and inflated variance.…

Crystalline symmetries have played a central role in the identification of topological materials. The use of symmetry indicators and band representations have enabled a classification scheme for crystalline topological materials, leading to…

Amorphous materials exhibit unique properties that make them suitable for various applications in science and technology, ranging from optical and electronic devices and solid-state batteries to protective coatings. However, data-driven…

The flexibility and versatility of nanoassembled plasmonic structures provide platforms for mesoscale tunable optical modulation. Our recently developed model for these nanoassembled plasmonic structures is composed of a dielectric…

Geometrical model of structure of the universe is examined to obtain analytical expression for the two points nonlinear correlation function. According to the model the objects (galaxies) are concentrated into two types of structure…

We investigate the polarization dependence of optical nonlinearity enhancement for a uniaxial anisotropic composite of metal nanocrystals in a dielectric host. Three cases are distinguished depending on whether the polarization is parallel,…

Chirality, the property of asymmetry, is of great importance in biological and physical phenomena. This prospective offers an overview of the emerging field of chiral bioinspired plasmonics and metamaterials, aiming to uncover nature's…

Chirality is an intriguing property of certain molecules, materials or artificial nanostructures, which allows them to interact with the spin angular momentum of the impinging light field. Due to their chiral geometry, they can distinguish…