Related papers: Quantum-Atomic-Continuum-Coupled Model for Mechani…
Hybrid quantum/molecular mechanics models (QM/MM methods) are widely used in material and molecular simulations when MM models do not provide sufficient accuracy but pure QM models are computationally prohibitive. Adaptive QM/MM coupling…
Models for open quantum systems, which play important roles in electron transport problems and quantum computing, must take into account the interaction of the quantum system with the surrounding environment. Although such models can be…
Curved beams are basic structural components of Nano-Electro-Mechanical-Sistems (NEMS) whose design requires appropriate modelling of scale effects. In the present paper, the size-dependent static behaviour of curved elastic nano-beams is…
Quantum simulation holds the promise of improving the atomic simulations used at EDF to anticipate the ageing of materials of interest. One simulator in particular seems well suited to modeling interacting electrons: the Rydberg atoms…
A micropolar cohesive damage model for delamination of composites is proposed. The main idea is to embed micropolarity, which brings an additional layer of kinematics through the micro-rotation degrees of freedom within a continuum model to…
Strong interaction energy shifts and widths in kaonic atoms are calculated for the first time using microscopic $K^- N$ + $K^- NN$ potentials derived from $K^- N$ scattering amplitudes constructed within SU(3) chiral coupled-channels models…
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…
Low-loss optical communication requires light sources at 1.5um wavelengths. Experiments showed without much theoretical guidance that InAs/GaAs quantum dots (QDs) may be tuned to such wavelengths by adjusting the In fraction in an…
We propose a method for efficiently coupling the finite element method with atomistic simulations, while using molecular dynamics or kinetic Monte Carlo techniques. Our method can dynamically build an optimized unstructured mesh that…
This paper explores the application of tensor networks (TNs) to the simulation of material deformations within the framework of linear elasticity. Material simulations are essential computational tools extensively used in both academic…
Simulation of the interaction of light with matter, including at the few-photon level, is important for understanding the optical and optoelectronic properties of materials, and for modeling next-generation non-linear spectroscopies that…
The combined quantum electron-nuclear dynamics is often associated with the Born-Huang expansion of the molecular wave function and the appearance of nonadiabatic effects as a perturbation. On the other hand, native multicomponent…
Levitating charged particles in ultra-high vacuum provides a preeminent platform for quantum information processing, for quantum-enhanced force and torque sensing, for probing physics beyond the standard model, and for high-mass tests of…
The improved quark mass density- dependent model which includes the coupling between the quarks and a non-linear scalar field is presented. Numerical analysis of solutions of the model is performed over a wide range of parameters. The wave…
As the characteristic lengths of advanced electronic devices are approaching the atomic scale, ab initio simulation method, with fully consideration of quantum mechanical effects, becomes essential to study the quantum transport phenomenon…
Obtaining a rigorous and reliable method for linking computer simulations of polymer blends and composites at different length scales of interest is a highly desirable goal in soft matter physics. In this paper a multiscale modeling…
We present a machine learning based model that can predict the electronic structure of quasi-one-dimensional materials while they are subjected to deformation modes such as torsion and extension/compression. The technique described here…
Aluminum alloys are increasingly utilized as lightweight materials in the automobile industry due to their superior capability in withstanding high mechanical loads. A significant challenge impeding the large-scale use of these alloys in…
Measurements destroy entanglement. Building on ideas used to study `quantum disentangled liquids', we explore the use of this effect to characterize states of matter. We focus on systems with multiple components, such as charge and spin in…
A high-fidelity kinetic Monte Carlo (KMC) simulation method (T. Treeratanaphitak, M. Pritzker, N. M. Abukhdeir, Electrochim. Acta 121 (2014) 407--414) using the semi-empirical multi-body embedded-atom method (EAM) potential has been…