Related papers: Multimillion Atom Simulations with NEMO 3-D
Nuclear quantum effects such as zero-point energy and hydrogen tunnelling play a central role in many biological and chemical processes. The nuclear-electronic orbital (NEO) approach captures these effects by treating selected nuclei…
Coupling of atoms is the basis of chemistry, yielding the beauty and richness of molecules. We utilize semiconductor nanocrystals as artificial atoms to form nanocrystal molecules that are structurally and electronically coupled. CdSe/CdS…
Next-generation electronics calls for new materials beyond silicon for increased functionality, performance, and scaling in integrated circuits. Carbon nanotubes and semiconductor nanowires are at the forefront of these materials, but have…
We discuss the spectral, transport and magnetic properties of quantum nanowires composed of N\leq 13 atoms and containing either even or odd numbers of valence electrons. In our approach we combine Exact Diagonalization and Ab Initio…
Silicon (Si) is one of the most extensively studied materials owing to its significance to semiconductor science and technology. While efforts to find a new three-dimensional (3D) Si crystal with unusual properties have made some progress,…
This article presents the development and validation of a hybrid multi-sphere discrete element framework - Rigid3D, for the simulation of granular systems with arbitrarily shaped particles in 3D space. In this DEM framework, a non-spherical…
Down-scaling device dimensions to the nanometer range raises significant challenges to traditional device design, due to potential current leakage across nanoscale dimensions and the need to maintain reproducibility while dealing with…
On basis of analysis of experimental results for more than 200 compounds with 3d and 4f elements we conjecture that atoms with unfilled 3d and 4f shells preserve much of their atomic properties, manifested by the discrete electronic…
The enormous experimental progress in atomic, molecular and optical (AMO) physics during the last decades allows us nowadays to isolate single, a few or even many-body ensembles of microscopic particles, and to manipulate their quantum…
To improve transistor density and electronic performance, next-generation semiconductor devices are adopting three-dimensional architectures and feature sizes down to the few-nm regime, which require atomic-scale metrology to identify and…
Electronic performance predictions of modern nanotransistors require nonequilibrium Green's functions including incoherent scattering on phonons as well as inclusion of random alloy disorder and surface roughness effects. The solution of…
Beyond active material intrinsic properties, the electrode manufacturing process is a crucial step to reach high energy density and long-life of Li-ion batteries. In particular, very high pressures are applied to the electrode during the…
Recent advances in nanofabrication technology now enable unprecedented control over 2D heterostructures, in which single- or few-atom thick materials with synergetic opto-electronic properties can be combined to develop next-generation…
Three-dimensional atomic force microscopy (3D-AFM) has been a powerful tool to probe the atomic-scale structure of solid-liquid interfaces. As a nanoprobe moves along the 3D volume of interfacial liquid, the probe-sample interaction force…
The 1+1D O(3) non-linear {\sigma}-model is a model system for future quantum lattice simulations of other asymptotically-free theories, such as non-Abelian gauge theories. We find that utilizing dimensional reduction can make efficient use…
Metal-oxide interfaces with poor coherency have unique properties comparing to the bulk materials and offer broad applications in the fields of heterogeneous catalysis, battery, and electronics. However, current understanding of the…
Combining microfluidic devices with nuclear magnetic resonance (NMR) has the potential of unlocking their vast sample handling and processing operation space for use with the powerful analytics provided by NMR. One particularly challenging…
Quantum Monte Carlo (QMC) is an advanced simulation methodology for studies of manybody quantum systems. In this review, we focus on the electronic structure QMC, i.e., methods relevant for systems described by the electron-ion…
Understanding the complexity of fragmentation processes is essential for regulating intercellular communication in mechanistic biology and developing novel bottom-up approaches in a large range of multiphase flow processes. In this context,…
We report on a modified transfer technique for atomically thin materials integrated onto microelectromechanical systems (MEMS) for studying strain physics and creating strain-based devices. Our method tolerates the non-planar structures and…