Related papers: Recent Developments in Computer Modeling of Amorph…
Computer simulation plays a central role in modern day materials science. The utility of a given computational approach depends largely on the balance it provides between accuracy and computational cost. Molecular crystals are a class of…
Neuromorphic computing approaches become increasingly important as we address future needs for efficiently processing massive amounts of data. The unique attributes of quantum materials can help address these needs by enabling new…
Spontaneous structural relaxation is intrinsic to glassy materials due to their metastable nature. For phase-change materials (PCMs), the resultant temporal change in electrical resistance seriously hamper in-memory computing (IMC)…
The purpose of this manuscript is to review my recent activity on three main research topics. The first concerns the nature of low temperature amorphous solids and their relation with the spin glass transition in a magnetic field. This is…
Ab initio electronic structure calculations of two-dimensional layered structures are typically performed using codes that were developed for three-dimensional structures, which are periodic in all three directions. The introduction of a…
Glass-like materials are nonequilibrium systems where the relaxation time may exceed reasonable time scales of observations. In the present paper a dynamic percolation model is introduced in order to explain the principal properties of…
We use a Monte Carlo bond-switching method to study systematically the thermodynamic properties of a "continuous random network" model, the canonical model for such amorphous systems as a-Si and a-SiO$_2$. Simulations show first-order…
The last two decades have seen major developments in interpolatory methods for model reduction of large-scale linear dynamical systems. Advances of note include the ability to produce (locally) optimal reduced models at modest cost; refined…
The interplay of electronic and nuclear degrees of freedom presents an outstanding problem in condensed matter physics and chemistry. Computational challenges arise especially for large systems, long time scales, in nonequilibrium, or in…
This work represents the first chapter of a project on the foundations of first-principle calculations of the electron transport in crystals at finite temperatures. We are interested in the range of temperatures, where most electronic…
We propose here a method to generate random networked amorphous structure using only readily available short-range properties like bond lengths, bond angles and connectivity of the constituents. This method is a variant of Monte-Carlo (MC)…
Electrochemical metallization (ECM) memristors have potential applications in future neuromorphic computing hardware. The set, reset, and variable-resistance features of these devices originate in the formation and breakup of metal…
The kinetic process of mechanical amorphization plays a central role in tailoring material properties. Therefore, a quantitative understanding of how this process depends on loading parameters is critical for optimizing mechanical…
First principles calculations of magnetic and, to a lesser extent, electronic properties of the novel LaFeAsO-based superconductors show substantial apparent controversy, as opposed to most weakly or strongly correlated materials. Not only…
The deformation and flow of disordered solids, such as metallic glasses and concentrated emulsions, involves swift localized rearrangements of particles that induce a long-range deformation field. To describe these heterogeneous processes,…
Procedural material models have been gaining traction in many applications thanks to their flexibility, compactness, and easy editability. We explore the inverse rendering problem of procedural material parameter estimation from…
We apply a new method "force enhanced atomic refinement" (FEAR) to create a computer model of amorphous silicon (a-Si), based upon the highly precise X-ray diffraction experiments of Laaziri et al. The logic underlying our calculation is to…
Crystalline materials, with symmetrical and periodic structures, exhibit a wide spectrum of properties and have been widely used in numerous applications across electronics, energy, and beyond. For crystalline materials discovery,…
Computational study of molecules and materials from first principles is a cornerstone of physics, chemistry, and materials science, but limited by the cost of accurate and precise simulations. In settings involving many simulations, machine…
First-order methods for solving convex optimization problems have been at the forefront of mathematical optimization in the last 20 years. The rapid development of this important class of algorithms is motivated by the success stories…