Related papers: Computer-Assisted Proofs for Geometric Optimizatio…
We introduce numerical optimization of multi-site support functions in the linear-scaling DFT code CONQUEST. Multi-site support functions, which are linear combinations of pseudo-atomic orbitals on a target atom and those neighbours within…
We demonstrate a new method to deposit carbon nanotubes (CNT) on optical fibers based on a syringe-loaded CNT solution axially aligned to the fiber tip. A laser generates an optical tweezer in a water-based CNT solution, depositing…
We consider the problem of optimization of an effective trapping potential in a nanostructure with a quasi-one-dimensional geometry. The optimization is performed to achieve certain target optical properties of the system. We formulate and…
Aerodynamic shape optimization has many industrial applications. Existing methods, however, are so computationally demanding that typical engineering practices are to either simply try a limited number of hand-designed shapes or restrict…
Quantum computers have the potential to advance material design and drug discovery by performing costly electronic structure calculations. A critical aspect of this application requires optimizing the limited resources of the quantum…
Newly discovered carbon nanotubes provide an environment in which small atoms move relatively freely. An assembly of such atoms provides a realization of a quasi-one dimensional system which is an ideal testing ground for concepts and…
We introduce a Gaussian approximation potential (GAP) for atomistic simulations of liquid and amorphous elemental carbon. Based on a machine-learning representation of the density-functional theory (DFT) potential-energy surface, such…
The stabilization of carbon nanotubes via the filling with inner tubes is demonstrated by probing the optical transitions in double-walled carbon nanotube bundles under hydrostatic pressure with optical spectroscopy. Double-walled carbon…
Inspired by prior work by Tian and by Cao and Xu, this paper presents an efficient computer-aided framework to characterize the fundamental limits of coded caching systems under the constraint of linear coding. The proposed framework…
It can be computationally advantageous to perform computer simulations in a Lorentz boosted frame for a certain class of systems. However, even if the computer model relies on a covariant set of equations, it has been pointed out that…
We present a study on the mechanical configuration and the electronic properties of semiconducting carbon nanotubes supported by partially depassivated silicon substrates, as inferred from topographic and spectroscopic data acquired with a…
The global optimization of atomic clusters represents a fundamental challenge in computational chemistry and materials science due to the exponential growth of local minima with system size (i.e., the curse of dimensionality). We introduce…
The mechanical properties of metallic nanostructures are governed not only by topology but also by crystal symmetry and face-specific surface physics, which are typically absent from continuum topology optimization. We develop an…
We present a novel computational framework to simulate the electromechanical response of self-sensing carbon nanotube (CNT)-based composites experiencing fracture. The computational framework combines electrical-deformation-fracture finite…
We construct exactly solvable models of twisted carbon nanotubes via supersymmetry, by applying the matrix Darboux transformation. We derive the Green's function for these systems and compute the local density of states. Explicit examples…
The present research aims to provide a practical numerical tool for the mechanical analysis of nanoscale trusses with similar accuracy to molecular dynamics (MD). As a first step, MD simulations of uniaxial tensile and compression tests of…
Carbon nanotubes are a good realization of one-dimensional crystals where basic science and potential nanodevice applications merge. Defects are known to modify the electrical resistance of carbon nanotubes. They can be present in as-grown…
We propose a scalable optimization framework for estimating convex inner approximations of the steady-state security sets. The framework is based on Brouwer fixed point theorem applied to a fixed-point form of the power flow equations. It…
The nucleation of carbon nanotubes on small nickel clusters is studied using a tight binding model coupled to grand canonical Monte Carlo simulations. This technique closely follows the conditions of the synthesis of carbon nanotubes by…
Carbon nanotubes are excellent nano-electromechanical systems, combining high resonance frequency, low mass, and large zero-point motion. At cryogenic temperatures they display high mechanical quality factors. Equally they are outstanding…