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We compare the vibrational properties of model SiO_2 glasses generated by molecular-dynamics simulations using the effective force field of van Beest et al. (BKS) with those obtained when the BKS structure is relaxed using an ab initio…
Memristors based on two-dimensional materials (2DMs) have garnered significant attention due to their fast resistive switching (RS) behavior and atomic-level thickness, which enables low power consumption, making them promising candidates…
For 35 years, {\it ab initio} molecular dynamics (AIMD) has been the method of choice for modeling complex atomistic phenomena from first principles. However, most AIMD applications are limited by computational cost to systems with…
We push the boundaries of electronic structure-based \textit{ab-initio} molecular dynamics (AIMD) beyond 100 million atoms. This scale is otherwise barely reachable with classical force-field methods or novel neural network and machine…
Understanding rapid solidification behavior at velocities relevant to additive manufacturing (AM) is critical to controlling microstructure selection. Although in-situ visualization of solidification dynamics is now possible, systematic…
Vanadium is a transition metal with multiple oxidation states and V2O5 is the most stable form among them. Besides catalysis, chemical sensing and photo-chromatic applications, V2O5 is also reported to exhibit a semiconductor to metal…
We use empirical molecular dynamics technique to study the low-energy vibrations in a large 4096 atom model for pure amorphous silicon and a set of models with voids of different size based on it. Numerical vibrational eigenvalues and…
Using a large scale molecular dynamics computer simulation we investigate the dynamics of a supercooled melt of SiO_2. We find that with increasing temperature the temperature dependence of the diffusion constants crosses over from an…
Metal-semiconductor contacts are a pillar of modern semiconductor technology. Historically, their microscopic understanding has been hampered by the inability of traditional analytical and numerical methods to fully capture the complex…
Motivated by the rich interplay among electronic correlation, spin-orbit coupling (SOC), crystal-field splitting, and geometric frustrations in the honeycomb-like lattice, we systematically investigated the electronic and magnetic…
Visual-Inertial odometry (VIO) is the process of estimating the state (pose and velocity) of an agent (e.g., an aerial robot) by using only the input of one or more cameras plus one or more Inertial Measurement Units (IMUs) attached to it.…
We use molecular dynamics computer simulations to study the equilibrium properties of the surface of amorphous silica. Two types of geometries are investigated: i) clusters with different diameters (13.5\AA, 19\AA, and 26.5\AA) and ii) a…
The structure-thermodynamic stability relationship in vitreous silica is investigated using machine learning and a library of 24,157 inherent structures generated from melt-quenching and replica exchange molecular dynamics simulations. We…
We explore, by means of inelastic neutron scattering, the extent of changes in dynamic correlations induced by thermal poling of vitreous $SiO_2$. The measured vibrational density of states shows an excess of modes in certain frequency…
In 2008, researchers at the Hewlett-Packard (HP) laboratories claimed to have found an analytical physical model for a genuine memristor device [1]. The model is considered for a thin TiO_2 film containing a region which is highly…
Nonanalytic chemical short-range order (SRO) has long been observed in diffuse scattering experiments for metallic alloys. However, considerable debate surrounds the validity of these observations due to the unresolved nature of the…
Accurate, infrastructure-less sensor systems for motion tracking are essential for mobile robotics and augmented reality (AR) applications. The most popular state-of-the-art visual-inertial odometry (VIO) systems, however, are too…
The electronic structure of an atomic-layer-deposited MoS2 monolayer on SiO2 was investigated using X-ray absorption spectroscopy (XAS) and synchrotron X-ray photoelectron spectroscopy (XPS). The angle-dependent evolution of the XAS spectra…
In safety-critical scenarios, the protection level of the autonomous navigation system is crucial for enabling mobile robots to perform safe tasks. However, existing studies on probabilistic navigation systems for robots usually perform…
We describe the behavior of an Ising model with orthogonal dynamics, where changes in energy and changes in alignment never occur during the same Monte Carlo (MC) step. This orthogonal Ising model (OIM) allows conservation of energy and…