Related papers: Multimillion Atom Simulations with NEMO 3-D
Electrodeposition is a fundamental process in electrochemistry, and has applications in numerous industries, such as corrosion protection, decorative finishing, energy storage, catalysis, and electronics. While there is a long history of…
The progress of charge manipulation in semiconductor-based nanoscale devices opened up a novel route to realise a flying qubit with a single electron. In the present review, we introduce the concept of these electron flying qubits, discuss…
We present high-precision quantum computing simulations of three-body atoms (He, H$^-$) and molecules (H$_2^+$, HD$^+$), the latter being studied beyond the Born-Oppenheimer approximation. The Non-Iterative Disentangled Unitary Coupled…
We present a new empirical pseudopotential (EPM) calculation approach to simulate the million atom nanostructured semiconductor devices under potential bias using the periodic boundary conditions. To treat the non-equilibrium condition,…
Electron tomography offers important three-dimensional (3D) structural information which cannot be observed by two-dimensional imaging. By combining annular dark field scanning transmission electron microscopy (ADF-STEM) with aberration…
Two-dimensional (2D) materials have emerged as a versatile and powerful platform for quantum technologies, offering atomic-scale control, strong quantum confinement, and seamless integration into heterogeneous device architectures. Their…
We investigate the impact of the quantum effects of protons on the electronic structure of high-pressure H$_3$S, a benchmark hydrogen-rich superconductor with a critical temperature ($T_c$) exceeding 200 K. Using Nuclear-Electronic Orbital…
A significant hurdle in developing high-performance semiconductor quantum technologies utilizing deep defects is related to charge dynamics. Unfortunately, progress in modeling their charge dynamics has been hindered over recent decades due…
We push the boundaries of electronic structure-based \textit{ab-initio} molecular dynamics (AIMD) beyond 100 million atoms. This scale is otherwise barely reachable with classical force-field methods or novel neural network and machine…
Building on our prior work, where our team transcended self assembled molecular monolayers (SAMs) research from a 2D configuration to 3D structured materials and successfully introduced the molecular self assembled 3D printer to fabricate…
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…
We study the current and shot noise in a linear array of metallic nanoparticles taking explicitly into consideration their discrete electronic spectra. Phonon assisted tunneling and dissipative effects on single nanoparticles are…
Active manipulation of mechanical waves at high frequencies opens opportunities in heat management, radio-frequency (RF) signal processing, and quantum technologies. Nanoelectromechanical systems (NEMS) are appropriate platforms for…
The exceptional electronic, optical and chemical properties of two-dimensional materials strongly depend on the 3D atomic structure and crystal defects. Using Re-doped MoS2 as a model, here we develop scanning atomic electron tomography…
Nanotechnology research requires the routine use of characterization methods with high spatial resolution. These experiments are rather costly, not only from the point of view of the expensive microscopes, but also considering the need of a…
Molecular spintronics devices (MSDs) are highly promising candidates for enabling quantum computation and revolutionizing computer logic and memory. An advanced MSD will require the placement of magnetic molecules between the two…
In recent years, an abundance of new molecular structures have been elucidated using cryo-electron microscopy (cryo-EM), largely due to advances in hardware technology and data processing techniques. Owing to these new exciting…
Electron tomography has become a commonly used tool to investigate the three-dimensional (3D) structure of nanomaterials, including colloidal nanoparticle assemblies. However, electron microscopy is typically carried out under high vacuum…
The continuous development of new multiphase alloys with improved mechanical properties requires quantitative microstructure-resolved observation of the nanoscale deformation mechanisms at, e.g., multiphase interfaces. This calls for a…
All materials are made from atoms arranged either in repeating (crystalline) or in random (amorphous) structures. Diffraction measurements probe average distances between atoms and/or planes of atoms. A transmission electron microscope in…