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Metal hydrides are promising candidates for hydrogen storage applications. From a materials discovery perspective, an accurate, efficient computational workflow is urgently required that can rapidly analyze/predict thermodynamic properties…
Multi-robot systems are uniquely well-suited to performing complex tasks such as patrolling and tracking, information gathering, and pick-up and delivery problems, offering significantly higher performance than single-robot systems. A…
Decoders play significant roles in recovering scene depths. However, the decoders used in previous works ignore the propagation of multilevel lossless fine-grained information, cannot adaptively capture local and global information in…
Material properties controlled by evolving defect structures, such as mechanical response, often involve processes spanning many length and time scales which cannot be modeled using a single approach. We present a variety of new results…
We describe the development of a new object kinetic Monte Carlo code where the elementary defect objects are off-lattice atomistic configurations. Atomic-level transitions are used to transform and translate objects, to split objects and to…
Amorphous carbon (a-C) materials have diverse interesting and useful properties, but the understanding of their atomic-scale structures is still incomplete. Here, we report on extensive atomistic simulations of the deposition and growth of…
HOLODEC, an airborne cloud particle imager, captures holographic images of a fixed volume of cloud to characterize the types and sizes of cloud particles, such as water droplets and ice crystals. Cloud particle properties include position,…
Thermal transport in complex solids is governed by local structure, defects, and anisotropy, yet most continuum models still rely on oversimplified, homogenized conductivities. Here, we bridge atomistic and continuum descriptions by…
Deterministic loading of single atoms onto arbitrary two-dimensional lattice points has recently been demonstrated, where by dynamically controlling the optical-dipole potential, atoms from a probabilistically loaded lattice were relocated…
Molecular dynamics simulations yield large amounts of trajectory data. For their durable storage and accessibility an efficient compression algorithm is paramount. State of the art domain-specific algorithms combine quantization, Huffman…
Topotactic transition is a structural phase change in a matrix crystal lattice mediated by the ordered loss/gain and rearrangement of atoms, leading to unusual coordination environments and metal atoms with rare valent states. As early as…
High entropy alloys (HEAs) are a series of novel materials that demonstrate many exceptional mechanical properties. To understand the origin of these attractive properties, it is important to investigate the thermodynamics and elucidate the…
We present a coupled atomistic-continuum method for the modeling of defects and interface dynamics of crystalline materials. The method uses atomistic models such as molecular dynamics near defects and interfaces, and continuum models away…
Two-dimensional (2D) semiconducting transition-metal dichalcogenides (TMDCs) are an exciting platform for new excitonic physics and next-generation electronics, creating a strong demand to understand their growth, doping, and…
Nucleation processes, through which a new structure progressively forms within a pre-existing homogeneous phase, are fundamental in materials science, but are also typically non-trivial to elucidate. Cases in which to nucleate are defects…
We use a new, quantum-mechanics-based bond-order potential (BOP) to reveal melt-growth dynamics and fine-scale defect formation mechanisms in CdTe crystals. Previous molecular dynamics simulations of semiconductors have shown qualitatively…
A major challenge in nonadiabatic molecular dynamics is to automatically and objectively identify the key reaction coordinates that drive molecules toward distinct excited-state decay channels. Traditional manual analyses are inefficient…
Photonic tensor cores (PTCs) are essential building blocks for optical artificial intelligence (AI) accelerators based on programmable photonic integrated circuits. PTCs can achieve ultra-fast and efficient tensor operations for neural…
We consider a basic model of the lossless interaction between a moving two-level atom and a standing-wave single-mode laser field. Classical treatment of the translational atomic motion provides the semiclassical Hamilton-Schrodinger…
Observations of diffuse clouds showed that they contain a number of simple hydrocarbons (e.g. CH, C$_2$H, (l- and c-)C$_3$H$_2$, and C$_4$H) in abundances that may be difficult to understand on the basis of conventional gas-phase chemical…