Related papers: DensityTool: A post-processing tool for space- and…
The total energies and the spin states for atoms and their first ions with Z = 1-86 are calculated within the the local spin-density approximation (LSDA) and the generalized-gradient approximation (GGA) to the exchange-correlation (xc)…
We formulate an optimization problem to estimate probability densities in the context of multidimensional problems that are sampled with uneven probability. It considers detector sensitivity as an heterogeneous density and takes advantage…
Quantum state tomography is a technique in quantum information science used to reconstruct the density matrix of an unknown quantum state, providing complete information about the quantum state. It is of significant importance in fields…
The calculation of (co)irreducible representations of energy bands at high-symmetry points (HSPs) is essential for high-throughput research on topological materials based on symmetry-indicators or topological quantum chemistry. However,…
This review discusses progress in efficient solvers which have as their foundation a representation in real space, either through finite-difference or finite-element formulations. The relationship of real-space approaches to linear-scaling…
Several visualization schemes have been developed for imaging materials at the atomic level through atom probe tomography. The main shortcoming of these tools is their inability to parallel process data using multi-core computing units to…
Electronic transitions in molecules due to absorption or emission of light is a complex quantum mechanical process. Their study plays an important role in the design of novel materials. A common yet challenging task in the study is to…
We consider the problem of estimating a spatially varying density function, motivated by problems that arise in large-scale radiological survey and anomaly detection. In this context, the density functions to be estimated are the background…
The technique is presented of restoring the electronic density of states of the valence band from data of X-ray photoelectron spectroscopy. The originality of the technique consists in using a stochastic procedure to solve an integral…
The concept of representative volume element or RVE is invoked to develop an algorithm for numerical homogenization of fluid filled porous solids. RVE based methods decouple analysis of a composite material into analyses at the local and…
Atomic-resolution imaging with scanning transmission electron microscopy is a powerful tool for characterizing the nanoscale structure of materials, in particular features such as defects, local strains, and symmetry-breaking distortions.…
Recent work shows that density functional theory calculations accurately describe materials exhibiting turbostratic disorder between layers of incommensurate constituents. These calculations approximate one of the constituents as a finite…
Solid-state dewetting (SSD), a widespread phenomenon in solid-solid-vapor system, could be used to describe the accumulation of solid thin films on the substrate. In this work, we consider the sharp interface model for axisymmetric SSD with…
Disentangling the contributions of radiative and non-radiative localized plasmonic modes from the photonic density of states of metallic nanocavities between atomically-sharp tips and flat substrates remains an experimental challenge…
Calculating opacities for a wide range of plasma conditions (i.e. temperature, density, element) requires detailed knowledge of the plasma configuration space and electronic structure. For plasmas composed of heavier elements, relativistic…
Roughness determines many functional properties of surfaces, such as adhesion, friction, and (thermal and electrical) contact conductance. Recent analytical models and simulations enable quantitative prediction of these properties from…
We demonstrate a technique for obtaining the density of atomic vapor, by doing a fit of the resonant absorption spectrum to a density-matrix model. In order to demonstrate the usefulness of the technique, we apply it to absorption in the…
We present an approach to solid-state electronic-structure calculations based on the finite-element method. In this method, the basis functions are strictly local, piecewise polynomials. Because the basis is composed of polynomials, the…
We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…
In density functional theory, charge density is the core attribute of atomic systems from which all chemical properties can be derived. Machine learning methods are promising in significantly accelerating charge density prediction, yet…