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The iron-based superconductor FeSe has attracted much recent attention because of its simple crystal structure, distinct electronic structure and rich physics exhibited by itself and its derivatives. Determination of its intrinsic…
A detailed tight-binding analysis of the electron band structure of the CuO_2 plane of layered cuprates is performed within a sigma-band Hamiltonian including four orbitals - Cu3d_x^2-y^2, Cu4s, O2p_x, and O2p_y. Both the experimental and…
We present the python package DiPolMol-Py, which can be used to calculate the rotational and hyperfine structure of $^2\Sigma$ molecules. The calculations can be performed in the presence of dc magnetic fields, dc electric fields and far…
Physical insight into a material can be first gained by its color since the reflectance spectrum from an object reflects its microstructure and complex reflective indices. We here present a comprehensive overview of electrodynamics and…
Low-energy electron diffraction (LEED) is a widely used technique in surface-science. Yet, it is rarely used to its full potential. The quantitative information about the surface structure, contained in the modulation of the intensities of…
PyMOLfold is a flexible and open-source plugin designed to seamlessly integrate AI-based protein structure prediction and visualization within the widely used PyMOL molecular graphics system. By leveraging state-of-the-art protein folding…
A standard practice in extragalactic population studies is the fitting of parametric models to galaxy images. From such fits, key structural parameters of galaxies such as total flux and effective radius (size) can be extracted. One of the…
Superconducting quantum circuits are a promising hardware platform for realizing a fault-tolerant quantum computer. Accelerating progress in this field of research demands general approaches and computational tools to analyze and design…
The band structure and the Fermi surface of the recently discovered superconductor (EMIM)$_x$FeSe are studied within the density functional theory in the generalized gradient approximation. We show that the bands near the Fermi level are…
Development of quantum architectures during the last decade has inspired hybrid classical-quantum algorithms in physics and quantum chemistry that promise simulations of fermionic systems beyond the capability of modern classical computers,…
We introduce a Python framework designed to automate the most common tasks associated with the extraction and upscaling of the statistics of single-impact crater functions to inform coefficients of continuum equations describing surface…
Vibrational spectroscopy in the electron microscope can reveal phonon excitations with nanometer spatial resolution, yet routine prediction remains out of reach due to fragmented workflows requiring specialized expertise. Here we introduce…
The freud Python package is a powerful library for analyzing simulation data. Written with modern simulation and data analysis workflows in mind, freud provides a Python interface to fast, parallelized C++ routines that run efficiently on…
We present \code{phaser}, an open-source Python package that provides a unified interface to both conventional and gradient descent-based ptychographic algorithms. Features such as mixed-state probe, probe position correction, and…
The Python Battery Optimisation and Parameterisation (PyBOP) package provides methods for estimating and optimising battery model parameters, offering both deterministic and stochastic approaches with example workflows to assist users.…
Dirac points are found to emerge due to the crossing of bands in the electronic structure of bilayer graphene for configurations in which the alignment between two hexagonal lattices preserves the parallelism of the armchair/zigzag lines…
We report full-potential density functional theory (DFT)-based {\it ab initio} band structure calculations to investigate electronic structure properties of the first pnictide superconductor with a honeycomb-lattice structure: SrPtAs. As a…
Fermipy is an open-source python framework that facilitates analysis of data collected by the Fermi Large Area Telescope (LAT). Fermipy is built on the Fermi Science Tools, the publicly available software suite provided by NASA for the LAT…
Weyl semimetals harbor unusual surface states known as Fermi arcs, which are essentially disjoint segments of a two dimensional Fermi surface. We describe a prescription for obtaining Fermi arcs of arbitrary shape and connectivity by…
ePSproc provides codes for post-processing results from ePolyScat (ePS), a suite of codes for the calculation of quantum scattering problems, developed and released by Luchesse \& co-workers (Gianturco et al. 1994)(Natalense and Lucchese…