Related papers: Simulation and modeling of the electronic structur…
Ab initio molecular dynamics simulation is used to study the structure and electronic properties of the liquid Ga-Se system at the three compositions Ga$_2$Se, GaSe and Ga$_2$Se$_3$, and of the GaSe and Ga$_2$Se$_3$ crystals. The calculated…
The electronic shell structure of triangular, hexagonal and round graphene quantum dots (flakes) near the Fermi level has been studied using a tight-binding method. The results show that close to the Fermi level the shell structure of a…
We study the structure and energetics of Au$_N$ clusters by means of parameter-free density-functional calculations ($N\le 8$), jellium calculations ($N\le 60$), embedded-atom calculations ($N\le 150$), and parameterized density-functional…
The electronic properties of one-dimensional clusters of N atoms or molecules have been studied. The model used is similar to the Kronig-Penney model with the potential offered by each ion being approximated by an attractive delta function.…
We investigate half-metallicity in [001] stacked (CrAs)$_n$/(GaAs)$_n$ heterostructures with $n \leq 3$ by means of a combined many-body and electronic structure calculation. Interface states in the presence of strong electronic…
We report accurate, calculated electronic, transport, and bulk properties of zinc blende gallium arsenide (GaAs). Our ab-initio, non-relativistic, self-consistent calculations employed a local density approximation (LDA) potential and the…
We employ Faraday and Kerr effect spectroscopy in the infrared range to investigate the electronic structure of Ga1-xMnxAs near the Fermi energy. The band structure of this archetypical dilute-moment ferromagnetic semiconductor has been a…
In a granular gas, inelastic collisions produce an instability in which the constituent particles cluster heterogeneously. These clusters then interact with each other, further decreasing their kinetic energy. We report experiments of the…
We present a numerical simulation of a granular material using hydrodynamic equations. We show that, in the absence of external forces, such a system phase-separates into high density and low density regions. We show that this separation is…
We analyze the electronic structure of atoms in the first, second and third periods using the electronic kinetic energy density and stress tensor density, which are local quantities motivated by quantum field theoretic consideration,…
Ab initio molecular-dynamics simulations have been used to investigate the structure, dynamics and electronic properties of the liquid alloy Ag(1-x)Se(x) at 1350 K and at the three compositions x=0.33, 0.42 and 0.65. The calculations are…
In this work, we study the damage in crystalline molybdenum material samples due to neutron bombardment in a primary knock-on atom range of 0.5-10 keV at room temperature. We perform machine learned molecular dynamics (MD) simulations with…
Gold clusters Aun of size n = 2 to 12 atoms were studied by the density-functional theory with an ab-initio pseudopotential and a generalized gradient approximation. Geometry optimizations starting from a number of initial candidate…
We introduce a machine-learning interatomic potential for tungsten using the Gaussian Approximation Potential framework. We specifically focus on properties relevant for simulations of radiation-induced collision cascades and the damage…
We present detailed simulations addressing recent electronic interference experiments, where a metallic gate is used to locally modify the Fermi wave-length of the charge carriers. Our numerical calculations are based on a solution of the…
In quantum nanoelectronics, numerical simulations have become an ubiquitous tool. Yet the comparison with experiments is often done at a qualitative level or restricted to a single device with a handful of fitting parameters. In this work,…
Using ab-initio calculations, we study the electronic structure of gallium-doped germanium, which was found recently to be a superconductor, with a critical temperature of 0.5 Kelvins, and a particularly low density of Cooper pairs. The…
We present the results of self-consistent calculations of the electronic shell and supershell structure for clusters having up to 6000 valence electrons. The ionic background is described in terms of a homogeneous jellium. The calculations…
Radio observations of galaxy clusters show that there are $\mu$G magnetic fields permeating the intra-cluster medium (ICM), but it is hard to accurately constrain the strength and structure of the magnetic fields without the help of…
The accurate calculation of excited state properties of interacting electrons in the condensed phase is an immense challenge in computational physics. Here, we use state-of-the-art equation-of-motion coupled-cluster theory with single and…