Related papers: Multimillion Atom Simulations with NEMO 3-D
We report the capability to simulate in a quantum mechanical tight-binding (TB) atomistic fashion NW devices featuring several hundred to millions of atoms and diameter up to 18 nm. Such simulations go far beyond what is typically…
Self-associates of nucleic acid components (stacking trimers and tetramers of the base pairs of nucleic acids) and short fragments of nucleic acids are nanoparticles (linear sizes of these particles are more than 10 A. Modern…
Quantum computers are expected to provide a ultimate solver for quantum many-body systems, although it is a tremendous challenge to achieve that goal on current noisy quantum devices. This work illustrated quantum simulations of ab initio…
The finite element method (FEM) is a well-established numerical method for solving partial differential equations (PDEs). However, its mesh-based nature gives rise to substantial computational costs, especially for complex multiscale…
Crystallography, the primary method for determining the three-dimensional (3D) atomic positions in crystals, has been fundamental to the development of many fields of science. However, the atomic positions obtained from crystallography…
We discuss the quantum dot-ring nanostructure (DRN) as canonical example of a nanosystem, for which the~interelectronic interactions can be evaluated exactly. The system has been selected due to its tunability, i.e., its electron wave…
The application of molecular dynamics (MD) simulations to the interpretation of Raman scattering spectra is hindered by inability of atomistic simulations to account for the dynamic evolution of electronic polarizability, requiring the use…
Built-in electrostatic fields in Zincblende quantum dots originate mainly from - (1) the fundamental crystal atomicity and the interfaces between two dissimilar materials, (2) the strain relaxation, and (3) the piezoelectric polarization.…
The emerging new paradigm of technologies, the internet of things, entails a process of device miniaturization to combine several functional components, such as sensors, actuators, and powering elements, in a single individual on-chip…
We present the Quantum Computer Aided Design (QCAD) simulator that targets modeling multi-dimensional quantum devices, particularly silicon multi-quantum dots (QDs) developed for quantum bits (qubits). This finite-element simulator has…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
This paper presents a molecular mechanics study using a molecular dynamics software (NAMD) coupled to virtual reality (VR) techniques for intuitive Bio-NanoRobotic prototyping. Using simulated Bio-Nano environments in VR, the operator can…
Quantum devices based on optically addressable spin qubits in diamond are promising platforms for quantum technologies such as quantum sensing and communication. Nano- and microstructuring of the diamond crystal is essential to enhance…
Electron transparent TEM lamella with unaltered microstructure and chemistry is the prerequisite for successful TEM explorations. Currently, TEM specimen preparation of quantum nanostructures, such as quantum dots (QDs), remains a…
Catalysis, particularly heterogeneous catalysis, is crucial in the chemical industry and energy storage. Approximately 80% of all chemical products produced by heterogeneous catalysis are produced by solid catalysts, which are essential for…
Nanoelectromechanical systems (NEMS) are nano-to-micrometer scale mechanical resonators coupled to electronic devices of similar dimensions. NEMS show promise for fast, ultrasensitive force microscopy and for deepening our understanding of…
Nanoelectromechanical Systems (NEMS) have emerged as a promising technology for performing the mass spectrometry of large biomolecules and nanoparticles. As nanoscale objects land on NEMS sensor one by one, they induce resolvable shifts in…
The structural control of silicon nanocrystals is an important technological problem. Typically a distribution of nanocrystal sizes and shapes emerges under the uncontrolled aggregation of smaller clusters. The aim of this computational…
The quest for realizing and manipulating ever smaller man-made movable structures and dynamical machines has spurred tremendous endeavors, led to important discoveries, and inspired researchers to venture to new grounds. Scientific feats…
Future complementary metal oxide semiconductor (CMOS) scaling for advanced integrated circuit (IC) technologies may well depend on "More than Moore" (MtM) approaches using heterogeneous integration of semiconductor-based devices. In order…