Related papers: DensityTool: A post-processing tool for space- and…
Electronic band structures underlie the physical properties of crystalline materials, their geometrical exploration renovates the conventional cognition and brings about novel applications. Inspired by geometry phases, we introduce a…
This paper introduces a new open-source software program called VoroTop, which uses Voronoi topology to analyze local structure in atomic systems. Strengths of this approach include its abilities to analyze high-temperature systems and to…
Analyzing human vasculature and vessel-like, tubular structures, such as airways, is crucial for disease diagnosis and treatment. Current methods often rely on small sub-regions or simplified tree-like structures, rendering analysis of…
The virtual element method (VEM) allows discretization of elasticity and plasticity problems with polygons in 2D and polyhedrals in 3D. The polygons (and polyhedrals) can have an arbitrary number of sides and can be concave or convex. These…
We present the spectral analysis of a one-dimensional Hubbard model with a parabolic potential, using a real-space cluster perturbation theory (rCPT) designed to study spatially inhomogeneous electron systems with strong correlation. It is…
Local translational and scaling symmetries in space-time is exploited for modelling ductile damage in metals and alloys over wide ranges of strain rate and temperature. The invariant energy density corresponding to the ductile deformation…
We present a detailed comparison between ONETEP, our linear-scaling density functional method, and the conventional pseudopotential plane wave approach in order to demonstrate its high accuracy. Further comparison with all-electron…
We introduce the particle-hole map (PHM), a visualization tool to analyze electronic excitations in molecules in the time or frequency domain, to be used in conjunction with time-dependent density-functional theory (TDDFT) or other ab…
The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture, and is central to modern electronic structure theory. It also underpins the computation…
[Abridged] We present a novel technique, dubbed FiEstAS, to estimate the underlying density field from a discrete set of sample points in an arbitrary multidimensional space. FiEstAS assigns a volume to each point by means of a binary tree.…
Spot density is commonly used as an indication of shower energy in emulsion chambers. In a system originally developed for JACEE analysis, the optical density of a spot on x-ray film is estimated from macroscopic digital images. The spot's…
The definition of local spatial densities by using sharply localized one-particle states is applied to spin-3/2 systems. Matrix elements of the electromagnetic current and the energy-momentum tensor are considered and integral expressions…
Here we explore the use of scanning electron diffraction coupled with electron atomic pair distribution function analysis (ePDF) to understand the local order as a function of position in a complex multicomponent system, a hot rolled,…
A key objective of computational solid state physics is to predict electronic properties of periodic materials. However, electronic structure simulations based on density functional theory fail to predict experimental results if…
Obtaining general relations between macroscopic properties of random assemblies, such as density, and the microscopic properties of their constituent particles, such as shape, is a foundational challenge in the study of amorphous materials.…
The MechElastic Python package evaluates the mechanical and elastic properties of bulk and 2D materials using the elastic coefficient matrix ($C_{ij}$) obtained from any ab-initio density-functional theory (DFT) code. The current version of…
Quantum state tomography, the ability to deduce the density matrix of a quantum system from measured data, is of fundamental importance for the verification of present and future quantum devices. It has been realized in systems with few…
It has been a long-standing materials science challenge to establish structure-property relations in amorphous solids. Here we introduce a rotation-variant local structure representation that enables different predictions for different…
We present a method to numerically estimate the densities of a discretely sampled data based on binary space partitioning tree. We start with a root node containing all the particles and then recursively divide each node into two nodes each…
A recent paper on visualizing the sensitivity of hadronic experiments to nucleon structure [1] introduces the tool PDFSense which defines measures to allow the user to judge the sensitivity of PDF fits to a given experiment. The sensitivity…