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We study the single-particle spectral properties of electrons coupled to quasicritical charge and spin fluctuations close to a stripe-phase, which is governed by a Quantum Critical Point near optimum doping. We find that spectral weight is…
So far, it represents a challenging task to reproduce angle-resolved photoelectron (ARPES) spectra of epitaxial silicene by first-principles calculations. Here, we report on the resolution of the previously controversial issue related to…
Interpreting samples from likelihood or posterior probability density functions is rarely as straightforward as it seems it should be. Producing publication-quality graphics of these distributions is often similarly painful. In this short…
Most spectroscopic methods for studying the electronic structure of metal surfaces have the disadvantage that either only occupied or only unoccupied states can be probed, and the signal is cut at the Fermi edge. This leads to significant…
Single molecule F\"orster resonance energy transfer (smFRET) is a powerful experimental technique for studying the properties of individual biological molecules in solution. However, as adoption of smFRET techniques becomes more widespread,…
We study the electronic and transport properties of a graphene-based superlattice theoretically by using an effective Dirac equation. The superlattice consists of a periodic potential applied on a single-layer graphene deposited on a…
Band structure is a cornerstone to understand electronic properties of materials. Accurate band structure calculations using a high-level quantum-chemistry theory can be computationally very expensive. It is promising to speed up such…
Using the tight-binding model of graphite, incorporating all Slonczewski-Weiss-McClure parameters, we compute the spectrum of two-dimensional states of electrons bound to a stacking fault in Bernal graphite. We find that those bands retain…
The pyFAI package has been designed to reduce X-ray diffraction images into powder diffraction curves to be further processed by scientists. This contribution describes how to convert an image into a radial profile using the Numpy package,…
The library scikit-fda is a Python package for Functional Data Analysis (FDA). It provides a comprehensive set of tools for representation, preprocessing, and exploratory analysis of functional data. The library is built upon and integrated…
The full three dimensional dispersion of the pi-bands, Fermi velocities and effective masses are measured with angle resolved photoemission spectroscopy and compared to first-principles calculations. The band structure by density-functional…
There are a number of different phenomena in the early universe that have to be studied numerically with lattice simulations. This paper presents a graphics processing unit (GPU) accelerated Python program called PyCOOL that solves 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…
PySEMTools is a Python-based library for post-processing simulation data produced with high-order hexahedral elements in the context of the spectral element method in computational fluid dynamics. It aims to minimize intermediate steps…
The band structure of alfa-(Per)2M(mnt)2, leads to a description of these materials as nearly perfectly one dimensional conductors. The conduction is mainly along the stacking direction of the partially oxidized perylene molecules,…
Electronic band structures in solids stem from a periodic potential reflecting the structure of either the crystal lattice or an electronic order. In the stoichiometric ruthenate Ca$_3$Ru$_2$O$_7$, numerous Fermi surface sensitive probes…
We present PyXtal, a new package based on the Python programming language, used to generate structures with specific symmetry and chemical compositions for both atomic and molecular systems. This soft ware provides support for various…
The vast majority of superconductors have more than one Fermi surface, on which the electrons pair below the critical temperature $T_C$, yet their superconducting behavior can be well described by a single-band Bardeen-Cooper-Schrieffer…
Functional groups and moieties are chemical descriptors of biomolecules that can be used to interpret their properties and functions, leading to the understanding of chemical or biological mechanisms. These chemical building blocks, or…
We report a first-principles Wannier function study of the electronic structure of PdTe. Its electronic structure is found to be a broad three-dimensional Fermi surface with highly reduced correlations effects. In addition, the higher…