Related papers: Recent Developments in Computer Modeling of Amorph…
Glasses are solid materials whose constituent atoms are arranged in a disordered manner. The transition from a liquid to a glass remains one of the most poorly understood phenomena in condensed matter physics, and still no fully microscopic…
"Realistic modeling" is a new direction of electronic structure calculations, where the main emphasis is made on the construction of some effective low-energy model entirely within a first-principle framework. Ideally, it is a model in…
Advancements in modern semiconductor devices increasingly depend on the utilization of amorphous materials and the reduction of material thickness, pushing the boundaries of their physical capabilities. The mechanical properties of these…
We present an approach to approximating static properties of glasses without experimental inputs rooted in the first-principles random structure sampling. In our approach, the glassy system is represented by a collection (composite) of…
Over the past decade, experimental microscopy and spectroscopy have made significant progress in the study of the morphological, optical, electronic and transport properties of materials. These developments include higher spatial…
We provide a theoretical perspective on the glass transition in molecular liquids at thermal equilibrium, on the spatially heterogeneous and aging dynamics of disordered materials, and on the rheology of soft glassy materials. We start with…
A wide range of materials can exist in microscopically disordered solid forms, referred to as amorphous solids or glasses. Such materials -- oxide glasses and metallic glasses, to polymer glasses, and soft solids such as colloidal glasses,…
The structural relaxation of amorphous materials is described as arising from the superposition of elementary processes with varying activation energies. We show that it is possible to obtain the kinetic parameters of these processes from…
Ultrastable glasses, amorphous solids with exceptionally low-energy states and enhanced kinetic, thermodynamic and mechanical stability, have long been a subject of intense experimental interest. Over the past decade, their computational…
The last decade has seen major progresses in studies of elementary mechanisms of deformation in amorphous materials. Here, we start with a review of physically-based theories of plasticity, going back to the identification of…
An ideal atomistic model of a disordered material should contradict no experiments,and should also be consistent with accurate force fields (either {\it ab initio}or empirical). We make significant progress toward jointly satisfying {\it…
The discovery of molecules with tailored optoelectronic properties such as specific frequency and intensity of absorption or emission is a major challenge in creating next-generation organic light-emitting diodes (OLEDs) and photovoltaics.…
Phase-change materials (PCMs) are the subject of considerable interest because they have been recognized as potential active layers for next-generation non-volatile memory devices, known as Phase Change Random Access Memories (PRAMs). By…
This paper presents the first-principle design approach for X-ray active optics, using the simulation-modulation cycle in place of the measurement-modulation feedback loops used in traditional active optics. Hence, the new active optics…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
The complexity of condensed matter arises from emergent behaviors that cannot be understood by analyzing individual constituents in isolation. While traditional condensed-matter approaches-developed primarily for ideal crystalline…
The orientational dependence of charge carrier mobilities in organic semiconductor crystals and the correlation with the crystal structure are investigated by means of quantum chemical first principles calculations combined with a model…
We review a recent proposal of a first principles approach to the electronic structure of materials with strong electronic correlations. The scheme combines the GW method with dynamical mean field theory, which enables one to treat strong…
Discrete-time modeling of acoustic, mechanical and electrical systems is a prominent topic in the musical signal processing literature. Such models are mostly derived by discretizing a mathematical model, given in terms of ordinary or…
Materials informatics offers a promising pathway towards rational materials design, replacing the current trial-and-error approach and accelerating the development of new functional materials. Through the use of sophisticated data analysis…