相关论文: PyProcar: A Python library for electronic structur…
Calculations of electronic and optical properties of solids at finite temperature including electron-phonon interactions and quantum zero-point renormalization have enjoyed considerable progress during the past few years. Among the emerging…
We use high resolution angle-resolved photoemission spectroscopy to study the band structure and Fermi surface topology of the BaFe$_2$As$_2$ iron pnictides. We observe two electron bands and two hole bands near the X-point, $(\pi,\pi)$ of…
Development of scientific software involves tradeoffs between ease of use, generality, and performance. We describe the design of a general hyperbolic PDE solver that can be operated with the convenience of MATLAB yet achieves efficiency…
The SPectrogram Analysis and Cataloguing Environment (SPACE) tool is an interactive python tool designed to label radio emission features of interest in a time-frequency map (called 'dynamic spectrum'). The program uses Matplotlib's Polygon…
The Protein Secondary Structure Visualizer ProS2Vi is a novel Python-based visualization tool designed to enhance the analysis and accessibility of protein secondary structures calculated and identified by the Dictionary of Secondary…
PyPWA is a toolkit designed to optimize parametric models describing data and generate simulated distributions according to a model. Its software has been written within the python ecosystem with the goal of performing Amplitude or Partial…
The fractal dimension of a surface allows its degree of roughness to be characterized quantitatively. However, limited effort is attempted to calculate the fractal dimension of surfaces computed from precisely known atomic coordinates from…
PESummary is a Python software package for processing and visualising data from any parameter estimation code. The easy to use Python executable scripts and extensive online documentation has resulted in PESummary becoming a key component…
Quasiparticle calculations are performed to investigate the electronic band structures of various polymorphs of Hf and Zr oxides. The corrections with respect to density-functional-theory results are found to depend only weakly on the…
Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any \emph{ab initio} method for the construction of the all-electron charge density. In a recent paper [J. R.…
We introduce Fermi Sets, a universal and physically interpretable neural architecture for fermionic many-body wavefunctions. Building on a ``parity-graded'' representation [1], we prove that any continuous fermionic wavefunction on a…
High resolution angle-resolved photoemission measurements have been carried out on (Sr,K)Fe$_2$As$_2$ superconductor (Tc=21 K). Three hole-like Fermi surface sheets are clearly resolved for the first time around the Gamma point. The overall…
Following the discovery of the Fe-pnictide superconductors, LDA band structure calculations showed that the dominant contributions to the spectral weight near the Fermi energy came from the Fe 3d orbitals. The Fermi surface is characterized…
Synchrotron processes, the radiative processes associated with the interaction of energetic charged particles with magnetic field, are of interest in many areas in astronomy, from the interstellar medium to extreme environments near compact…
There is a need for open-source libraries in emission tomography that (i) use modern and popular backend code to encourage community contributions and (ii) offer support for the multitude of reconstruction techniques available in recent…
Proteinoids, as soft matter fluidic systems, are computational substrates that have been recently proposed for their analog computing capabilities. Such systems exhibit oscillatory electrical activity because of cationic and anionic…
For three-dimensional non-interacting multi-band metals, we show that important information about the shape and the quantum geometry of Fermi surfaces is encoded in the subleading logarithmic term of bipartite charge fluctuations. This…
We study the electronic band structures of massless Dirac fermions in symmetrical graphene superlattice with cells of three regions. Using the transfer matrix method, we explicitly determine the dispersion relation in terms of different…
PyEOC is an open-source Python code for determining electro-optic (EO) coefficients of thin-film materials from the static and dynamic reflectivity measurements. It uses the experimental results, the transfer-matrix method and implements a…
Density functional calculations of electronic structures of materials is one of the most used techniques in theoretical solid state physics. These calculations retrieve single electron wavefunctions and their eigenenergies. The berry suite…