Related papers: Quantum Simulations of One-Dimensional Nanostructu…
Structural and mechanical properties of amorphous and nanocomposite carbon are investigated using tight-binding molecular dynamics and Monte Carlo simulations. In the case of amorphous carbon, we show that the variation of sp^3 fraction as…
Nanostructures with open shell transition metal or molecular constituents host often strong electronic correlations and are highly sensitive to atomistic material details. This tutorial review discusses method developments and applications…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
Multi-scale simulations of nanotube-based nanoelectromechanical systems (NEMS) controlled by a nonuniform electric field are performed by an example of a gigahertz oscillator. Using molecular dynamics simulations, we obtain the friction…
We review the recent literature on the simulation of the structure and deformation of amorphous glasses, including oxide and metallic glasses. We consider simulations at different length and time scales. At the nanometer scale, we review…
Recent advances in quantum technologies have enabled quantum simulation of gauge theories -- some of the most fundamental frameworks of nature -- in regimes far from equilibrium, where classical computation is severely limited. These…
We present a methodology to simulate the mechanics of knots in elastic rods using geometrically nonlinear, full three-dimensional (3D) finite element analysis. We focus on the mechanical behavior of knots in tight configurations, for which…
The focus in this paper is an analysis of existing state of the arts directed toward the development of the next generation of vibration damping systems. The research work concentrates on an investigation related to…
While the autonomous assembly of hard nanoparticles with different shapes has been studied extensively both in experiment and simulations, little is known about systems where particle shape can be dynamically altered. DNA origami…
Image acquisition techniques such as micro-computed tomography are nowadays widely available. Quantitative analysis of the resulting 3D image data enables geometric characterization of the micro-structure of materials. Stochastic geometry…
We present an efficient approach to precisely simulate tight binding models with optical lattices, based on programmable digital-micromirror-device (DMD) techniques. Our approach consists of a subroutine of Wegner-flow enabled precise…
This paper applies a symmetry-adapted method to examine the influence of deformation and defects on the electronic structure and band structure in carbon nanotubes. First, the symmetry-adapted approach is used to develop the analog of Bloch…
A pristine suspended carbon nanotube is a near ideal environment to host long-lived quantum states. For this reason, they have been used as the core element of qubits and to explore numerous condensed matter physics phenomena. One of the…
We present a novel interpretable machine learning model to accurately predict complex rippling deformations of Multi-Walled Carbon Nanotubes(MWCNTs) made of millions of atoms. Atomistic-physics-based models are accurate but computationally…
Dynamic bonding is an essential feature of many soft materials. Molecular simulations have proven to be a powerful tool for modeling bonding kinetics and thermodynamics in these materials, providing insights into their properties that…
Strong coupling between electronic and mechanical degrees of freedom is a basic requirement for the operation of any nanoelectromechanical device. In this Review we consider such devices and in particular investigate the properties of small…
The fracture of carbon nanotubes is studied by atomistic simulations. The fracture behavior is found to be almost independent of the separation energy and to depend primarily on the inflection point in the interatomic potential. The rangle…
The discrete and charge-separated nature of matter - electrons and nuclei - results in local electrostatic fields that are ubiquitous in nanoscale structures and are determined by their shape, material, and environment. Such fields are…
Elementary Cycles are intrinsic periodic phenomena, classical in the essence, whose classical relativistic dynamics reproduce the complete coherence (perfect recurrences) typically associated to the pure quantum behaviours of elementary…
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…