Related papers: DensityTool: A post-processing tool for space- and…
Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating various properties of solids as, for instance, the total energy, the electron density, or the electronic band structure. The KS-DFT method leads to…
An application based on graphical processing units (GPUs) applied to 3-D digital images is described for computing the linear anisotropic elastic properties of heterogeneous materials. The application can also retrieve the property…
Vibrational spectroscopy is an indispensable analytical tool that provides structural fingerprints for molecules, solids, and interfaces thereof. This study introduces THeSeuSS (THz Spectra Simulations Software) - an automated computational…
We describe the development of a new software tool, called "Pomelo", for the calculation of Set Voronoi diagrams. Voronoi diagrams are a spatial partition of the space around the particles into separate Voronoi cells, e.g. applicable to…
Computing the electronic structure of incommensurate materials is a central challenge in condensed matter physics, requiring efficient ways to approximate spectral quantities such as the density of states (DoS). In this paper, we…
The package "fhi96md" is an efficient code to perform density-functional theory total-energy calculations for materials ranging from insulators to transition metals. The package employs first-principles pseudopotentials, and a plane-wave…
Historically, electron spin resonance (ESR) has provided excellent insight into the electronic, magnetic, and chemical structure of samples hosting spin centers. In particular, the hyperfine interaction between the electron and the nuclear…
The electronic density of states (DOS) highlights fundamental properties of materials that oftentimes dictate their properties, such as the band gap and Van Hove singularities. In this short note, we discuss how sharp features of the…
The large variety of complex electronic structure materials and their alloys, offer highly promising directions for improvements in thermoelectric (TE) power factors (PF). Their electronic structure contains rich features, referred to as…
We propose a novel probe technique capable of performing local low-temperature spectroscopy on a 2D electron system (2DES) in a semiconductor heterostructure. Motivated by predicted spatially-structured electron phases, the probe uses a…
Despite the enormous success and popularity of density-functional theory, systematic verification and validation studies are still limited in number and scope. Here, we propose a protocol to test publicly available pseudopotential…
Simulation ensembles are a common tool in physics for understanding how a model outcome depends on input parameters. We analyze an active particle system, where each particle can use energy from its surroundings to propel itself. A…
Understanding turbulence in a stratified environment requires a detailed picture of both the velocity field and the density field. Experimentally, this represents a significant measurement challenge, especially when full three-dimensional…
Traditional fluorescence staining is phototoxic to live cells, slow, and expensive; thus, the subcellular structure prediction (SSP) from transmitted light (TL) images is emerging as a label-free, faster, low-cost alternative. However,…
Elastoplastic lattice models for the response of solids to deformation typically incorporate structure only implicitly via a local yield strain that is assigned to each site. However, the local yield strain can change in response to a…
The local, eigenfunction-weighted acoustic phonon density of states (DOS) tensor is calculated for a model substrate consisting of a semi-infinite isotropic elastic continuum with a stress-free surface. On the surface, the local DOS is…
The virtual element method (VEM) allows discretization of the problem domain with polygons in 2D. The polygons can have an arbitrary number of sides and can be concave or convex. These features, among others, are attractive for meshing…
Dust particles immersed within a plasma environment, such as those found in planetary rings or cometary environments, will acquire an electric charge. If the ratio of interparticle potential energy to average kinetic energy is high enough…
Microtomography is a powerful method of materials investigation. It enables to obtain physical properties of porous media non-destructively that is useful in studies. One of the application ways is a calculation of porosity, pore sizes,…
We introduce a local machine-learning method for predicting the electron densities of periodic systems. The framework is based on a numerical, atom-centred auxiliary basis, which enables an accurate expansion of the all-electron density in…