相关论文: Numerical computation of critical properties and a…
We describe the \texttt{Imeall} package for the calculation and indexing of atomistic properties of grain boundaries in materials. The package provides a structured database for the storage of atomistic structures and their associated…
Carbon nanotube Y-junctions are of great interest to the next generation of innovative multi-terminal nanodevices. Topological indices are graph-theoretically based parameters that describe various structural properties of a chemical…
We present TopoTB, a software package written in the Mathematica language, designed to compute electronic structures, topological properties, and phase diagrams based on tight-binding models. TopoTB is user-friendly, with an interactive…
Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3D cartesian coordinate grid (CCG). The atom-centered localized gaussian basis set,…
The latest research of the proportionality of atomic weights of chemical elements made it possible to obtain 3 x 3 matrices for the calculation of information coefficients of proportionality Ip that can be used for 3D modeling of the…
This paper presents a graph bundling algorithm that agglomerates edges taking into account both spatial proximity as well as user-defined criteria in order to reveal patterns that were not perceivable with previous bundling techniques. Each…
GRAVITY is the four-beam, near- infrared, AO-assisted, fringe tracking, astrometric and imaging instrument for the Very Large Telescope Interferometer (VLTI). It is requiring the development of one of the most complex instrument software…
Complexity measures are essential to understand complex systems and there are numerous definitions to analyze one-dimensional data. However, extensions of these approaches to two or higher-dimensional data, such as images, are much less…
Scanning probes reveal complex, inhomogeneous patterns on the surface of many condensed matter systems. In some cases, the patterns form self-similar, fractal geometric clusters. In this paper, we advance the theory of criticality as it…
In addition to being the core quantity in density functional theory, the charge density can be used in many tertiary analyses in materials sciences from bonding to assigning charge to specific atoms. The charge density is data-rich since it…
We develop the analysis of x-ray intensity correlations from dilute ensembles of identical particles in a number of ways. First, we show that the 3D particle structure can be determined if the particles can be aligned with respect to a…
The possibility of using Infrared Lock-In Thermography (LIT) to estimate the thickness of a sample was assessed and shown to be accurate up to 1.8mm. LIT is a technique involving heating samples with halogen lamps with varying intensity…
Ultra-scaled FinFET transistors bear unique fingerprint-like device-to-device differences attributed to random single impurities. This paper describes how, through correlation of experimental data with multimillion atom tight-binding…
We study holographic entropy inequalities and their structural properties by making use of a judicious grouping of terms into certain multipartite information quantities. This allows us to recast cumbersome entropic expressions into much…
The sensitivity of computed DFT (Density Functional Theory) molecular properties (including energetics, geometries, vibrational frequencies, and infrared intensities) to the radial and angular numerical integration grid meshes, as well as…
Electron density is a fundamental quantity, which can in principle determine all ground state electronic properties of a given system. Although machine learning (ML) models for electron density based on either an atom-centered basis or a…
A measure of how sensitive the entanglement entropy is in a quantum system, has been proposed and its information geometric origin is discussed. It has been demonstrated for two exactly solvable spin systems, that thermodynamic criticality…
In this paper we discuss the reliability of two computational methods (numerical integration on Cartesian grids, and population analysis) used for evaluating scalar quantities related to the nature of electronic transitions. These…
We present a new method to identify connected components on triangular grids used in atmosphere and climate models to discretize the horizontal dimension. In contrast to structured latitude-longitude grids, triangular grids are unstructured…
We explore the possibilities of applying structure-preserving numerical methods to a plasma hybrid model with kinetic ions and mass-less fluid electrons satisfying the quasi-neutrality relation. The numerical schemes are derived by finite…