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The knowledge of the local electronic structure of heterogeneous solid materials is crucial for understanding their electronic, magnetic, transport, optical, and other properties. VASP, one of the mostly used packages for density-functional…
The increasing availability of high-quality optical and near-infrared spectroscopic data, as well as advances in modelling techniques, have greatly expanded the scientific potential of spectroscopic studies. However, the software tools…
With the large amounts of spectroscopic data available today and the very large surveys to come (e.g. Gaia), the need for automatic data analysis software is unquestionable. We thus developed an automatic spectra analysis program for the…
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…
We present a computer program to calculate the quantised rotational and hyperfine energy levels of $^{1}\Sigma $ diatomic molecules in the presence of dc electric, dc magnetic, and off-resonant optical fields. Our program is applicable to…
We review three different approaches for the calculation of electromagnetic multipoles, namely the Cartesian primitive multipoles, the Cartesian irreducible multipoles and the spherical multipoles. We identify the latter as the best suited…
This work describes a new version of the Fast Multipole Method for summing pairwise particle interactions that arise from discretizing integral transforms and convolutions on the sphere. The kernel approximations use barycentric Lagrange…
Program SMART (Spectra and Model Atmospheres by Radiative Transfer) has been composed for modelling atmospheres and spectra of hot stars (O, B and A spectral classes) and studying different physical processes in them (Sapar & Poolam\"ae…
We introduce ELECTRAFI, a fast, end-to-end differentiable model for predicting periodic charge densities in crystalline materials. ELECTRAFI constructs anisotropic Gaussians in real space and exploits their closed-form Fourier transforms to…
SMUTHI is a python package for the efficient and accurate simulation of electromagnetic scattering by one or multiple wavelength-scale objects in a planarly layered medium. The software combines the T-matrix method for individual particle…
Scattering experiments can be leveraged to extract the effective properties of a heterogeneous metamaterial slab based on multi-point measurements in surrounding media. In this technique, two measurements are made in the ambient media on…
Most of the calculations in standard sphere decoders are redundant, in the sense that they either calculate quantities that are never used or calculate some quantities more than once. A new method, which is applicable to lattices as well as…
HEALPix -- the Hierarchical Equal Area iso-Latitude Pixelization -- is a versatile data structure with an associated library of computational algorithms and visualization software that supports fast scientific applications executable…
FLAC is a program to calculate the small-angle neutron scattering intensity of highly packed polydisperse systems of neutral or charged hard spheres within the Percus-Yevick and the Mean Spherical Approximation closures, respectively. The…
In this manuscript we investigate the capabilities of the Discrete Dipole Approximation (DDA) to simulate scattering from particles that are much larger than the wavelength of the incident light, and describe an optimized publicly available…
Broadly speaking, the calculation of core spectra such as electron energy loss spectra (EELS) at the level of density functional theory (DFT) usually relies one of two approaches: conceptually more complex but computationally efficient…
The atmospheres of planets (including Earth) and the outer layers of stars have often been treated in radiative transfer as plane-parallel media, instead of spherical shells, which can lead to inaccuracy, e.g. limb darkening. We give an…
FERM3D is a three-dimensional finite element program, for the elastic scattering of a low energy electron from a general polyatomic molecule, which is converted to a potential scattering problem. The code is based on tricubic polynomials in…
SpectraPy is an Astropy affiliated package for spectroscopic data reduction. It collects algorithms and methods for data reduction of astronomical spectra obtained by through-slits spectrographs. It has been created to fill the gap in…
We present a code for generating synthetic SEDs and intensity maps from Smoothed Particle Hydrodynamics simulation snapshots. The code is based on the Lucy (1999) Monte Carlo Radiative Transfer method, i.e. it follows discrete luminosity…