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Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much of our understanding of chemistry and materials science.…

This paper presents a proposal of a rather new type of effective interatomic interaction for molecular dynamics and similar applications. The model consists of atoms with prescribed geometric arrangement of active orbitals, represented by…

A fundamental objective of materials modeling is identifying atomic structures that align with experimental observables. Conventional approaches for disordered materials involve sampling from thermodynamic ensembles and hoping for an…

Existing LiDAR-Inertial Odometry (LIO) methods typically utilize the prior trajectory derived from the IMU integration to compensate for the motion distortion within LiDAR frames. However, discrepancies between the prior and true trajectory…

With advances in informatics applied to materials science, predicting the physical properties of numerous materials has become increasingly feasible, creating a growing demand for their experimental validation. It has been expected that the…

We present a new formulation of ab initio molecular dynamics which exploits the efficiency of plane waves in adaptive curvilinear coordinates, and thus provides an accurate treatment of first-row elements. The method is used to perform a…

Radar-Inertial Odometry (RIO) has emerged as a robust alternative to vision- and LiDAR-based odometry in challenging conditions such as low light, fog, featureless environments, or in adverse weather. However, many existing RIO approaches…

Industrial Anomaly Detection (IAD) poses a formidable challenge due to the scarcity of defective samples, making it imperative to deploy models capable of robust generalization to detect unseen anomalies effectively. Traditional approaches,…

We have investigated the properties of the $\beta$-Ga$_2$O$_3$($\bar201$)/HfO$_2$/Cr/Au MOS (metal-oxide-semiconductor) system after annealing (450$^\circ$C) in different ambient conditions (forming gas, N$_2$ and O$_2$). Defect properties…

Liquid metals are central to energy-storage and nuclear technologies, yet quantitative knowledge of their thermophysical properties remains limited. While atomistic simulations offer a route to computing liquid properties directly from…

Silicon has long been synonymous with semiconductor technology. This unique role is due largely to the remarkable properties of the Si-SiO_2 interface, especially the (001)-oriented interface used in most devices. Although Si is crystalline…

While 2D materials have enormous potential for future device technologies, many challenges must be overcome before they can be deployed at an industrial scale. One of these challenges is identifying the right semiconductor/insulator…

Using artificial neural-network machine learning (ANN-ML) to generate interatomic potentials has been demonstrated to be a promising approach to address the long-standing challenge of accuracy versus efficiency in molecular dynamics (MD)…

LiMn2O4 (LMO), cathodes present large stability when cycled in aqueous electrolytes, contrasting its behavior in conventional organic electrolytes in Lithium-ion batteries (LIBs). To elucidate the mechanisms underlying this distinctive…

The liquidus temperature is an important parameter in understanding the crystalline behavior of materials and in the operation of blast furnaces. Its modeling can be carried out by linear and nonlinear methods through data, considering the…

This paper presents a novel approach to Visual Inertial Odometry (VIO), focusing on the initialization and feature matching modules. Existing methods for initialization often suffer from either poor stability in visual Structure from Motion…

We have studied intrinsic defect complexes in In$_2$O$_3$ using ab initio random structure searching (AIRSS). Our first-principles density-functional-theory calculations predict the thermodynamic stability of several novel defect…

"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…

The structural and dynamic properties of silica melts under high pressure are studied using molecular dynamics (MD) computer simulation. The interactions between the ions are modeled by a pairwise-additive potential, the so-called CHIK…

We present a multiscale simulation framework to compute the current vs. voltage (I-V ) characteristics of metal/oxide/metal structures building the core of conductive bridging random access memory (CBRAM) cells and to shed light on their…