Related papers: Multimillion Atom Simulations with NEMO 3-D
Funded by the U.S. Department of Energy, the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program aims to develop an integrated multiphysics simulation capability for the design and analysis of future generations of nuclear power…
Numerical calculations of excitonic properties of novel nanostructures, such as nanowire and crystal phase quantum dots, must combine atomistic accuracy with an approachable computational complexity. The key difficulty comes from the fact…
This paper compares two approaches for investigating the near-surface composition profile that results from surface segregation in the so-called Cantor alloy, an equi-molar alloy of CoCrFeMnNi. One approach consists of atomistic computer…
Designing nanoscale electronic devices such as the currently manufactured nanoribbon field-effect transistors (NRFETs) requires advanced modeling tools capturing all relevant quantum mechanical effects. State-of-the-art approaches combine…
Simulating interactions between non-spherical colloidal particles is computationally challenging due to the complex dependency of forces and energies on their geometry. We introduce and evaluate both descriptor-based and end-to-end models…
The silicon nanowire transistor (SNWT) is a promising device structure for future integrated circuits, and simulations will be important for understanding its device physics and assessing its ultimate performance limits. In this work, we…
Quantum crystals abound in the whole range of solid-state species. Below a certain threshold temperature the physical behavior of rare gases (4He and Ne), molecular solids (H2 and CH4), and some ionic (LiH), covalent (graphite), and…
The last two decades, in particular, have witnessed a large volume of research revolving around structure-property correlation in Carbon based nanocomposites, synthesized by several methods.In the simplest of terms, the electronic…
The quantum molecule consisting of three quantum dots that forms a triangle with its centers is studied. The electron wave function in the nanosystem is written using the linear combination of orbital quantum wells. The dispersion equation…
Efficient design and performance of electrically actuated MEMS devices necessitate accurate estimation of electrostatic forces on the MEMS structures. This in turn requires thorough study of the capacitance of the structures and finally the…
We report on a atomistic theory of electronic structure and optical properties of a single InAs quantum dot grown on InP patterned substrate. The spatial positioning of individual dots using InP nano-templates results in a quantum dot…
Directed atomic fabrication using an aberration-corrected scanning transmission electron microscope (STEM) opens new pathways for atomic engineering of functional materials. In this approach, the electron beam is used to actively alter the…
Quantum dot (QD) lay-outs are becoming more complex as the technology is being applied to more complex multi-QD structures. This increase in complexity requires improved capacitance modeling both for design and accurate interpretation of QD…
The nuclear-electronic orbital (NEO) method is a well-established approach for treating nuclei quantum mechanically in molecular systems beyond the usual Born-Oppenheimer approximation. In this work, we present a strategy to implement the…
The behavior of shape memory alloy (SMA) nanostructures is influenced by strain rate and temperature evolution during dynamic loading. The coupling between temperature, strain and strain rate effects is essential to capture inherent…
Despite decades of research, the ultimate goal of nanotechnology--top-down manipulation of individual atoms--has been directly achieved with only one technique: scanning probe microscopy. In this Review, we demonstrate that scanning…
Bimetallic nanoalloys such as nanoparticles and nanowires are attracting significant attention due to their vast potential applications such as in catalysis and nanoelectronics. Notably, Pd-Pt nanoparticles/nanowires are being widely…
Quantization in the inversion layer and phase coherent transport are anticipated to have significant impact on device performance in 'ballistic' nanoscale transistors. While the role of some quantum effects have been analyzed qualitatively…
Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…
Controlled fabrication of nanopores in atomically thin two-dimensional material offers the means to create robust membranes needed for ion transport, nanofiltration, and DNA sensing. Techniques for creating nanopores have relied upon either…