相关论文: PyProcar: A Python library for electronic structur…

The paper is devoted to problem of spline approximation. A new method of nodes location for curves and surfaces computer construction by means of B-splines and results of simulink-modeling is presented. The advantages of this paper is that…

Wannier interpolation is a powerful tool for performing Brillouin zone integrals over dense grids of $\mathbf{k}$ points, which are essential to evaluate such quantities as the intrinsic anomalous Hall conductivity or Boltzmann transport…

The supercell approach enables us to treat the electronic structure of defective crystals, but the calculated energy bands are too complicated to understand or to compare with angle-resolved photoemission spectra because of inevitable zone…

The (Ca,R)FeAs2 (R=La,Pr and etc.) superconductors with a signature of superconductivity transition above 40 K possess a new kind of block layers that consist of zig-zag As chains. In this paper, we report the electronic structure of the…

In Weyl materials the valence and conduction electron bands touch at an even number of isolated points in the Brillouin zone. In the vicinity of these points the electron dispersion is linear and may be described by the massless Dirac…

We present a simple wrapper that is useful to train acoustic models in PyTorch using Kaldi's LF-MMI training framework. The wrapper, called pkwrap (short form of PyTorch kaldi wrapper), enables the user to utilize the flexibility provided…

We describe a new open-source Python-based package for high accuracy correlated electron calculations using quantum Monte Carlo (QMC) in real space: PyQMC. PyQMC implements modern versions of QMC algorithms in an accessible format, enabling…

Angle-resolved photoemission spectroscopy allows direct visualization and experimental determination of the electronic structure of crystals in the momentum space, including the precise characterization of the Fermi surface and the…

Crystalline semimetals with certain space group symmetries may possess unusual electronic structure topology, distinct from the conventional Weyl and Dirac semimetals. Characteristic property of these materials is the existence of…

Graph transformation approaches have been successfully used to analyse and design chemical and biological systems. Here we build on top of a DPO framework, in which molecules are modelled as typed attributed graphs and chemical reactions…

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…

Electronic band structure for electrons bound on periodic minimal surfaces is differential-geometrically formulated and numerically calculated. We focus on minimal surfaces because they are not only mathematically elegant (with the surface…

We present the Python package ana_cont for the analytic continuation of fermionic and bosonic many-body Green's functions by means of either the Pade approximants or the maximum entropy method. The determination of hyperparameters and the…

We present an angle-resolved photoemission spectroscopy study of the electronic structure of SnTe, and compare the experimental results to ab initio band structure calculations as well as a simplified tight-binding model of the p-bands. Our…

The electronic band structure, describing the periodic dependence of electronic quantum states on lattice momentum in reciprocal space, is a fundamental concept in solid-state physics. However, it's only well-defined for static nuclei. To…

We present an online graphical pattern search tool for electronic band structure data contained within the Organic Materials Database (OMDB) available at https://omdb.diracmaterials.org/search/pattern. The tool is capable of finding…

With the advent of the Large Array Telescope (LAT) on board the Fermi satellite, a new window on the Universe has been opened. Publicly available, the Fermi-LAT data come together with an analysis software named ScienceTools (ST,…

Systems biology is an inter-disciplinary field that studies systems of biological components at different scales, which may be molecules, cells or entire organism. In particular, systems biology methods are applied to understand functional…

We seek to cover a parametric domain with a set of evenly spaced bands which number and widthvaries according to a density field. We propose an implicit procedural algorithm, that generates theband pattern from a pixel shader and adapts to…

We have investigated the low-energy electronic structure of the heavy fermion superconductor CeCoIn5 by angle-resolved photoemission and band structure calculations. We measured the Fermi surface and energy distribution maps along the…