Related papers: PyProcar: A Python library for electronic structur…
We investigate the electronic structure of a complex conventional superconductor, ZrB12 employing high resolution photoemission spectroscopy and ab initio band structure calculations. The experimental valence band spectra could be described…
Normal state superconducting fluctuations are calculated for the case of a tight binding bandstructure. The resulting electronic self energy and spectral weight are anisotropic on the Fermi surface. For certain values of the chemical…
Electronic structures of three superconducting rare-earth iron silicides (Lu;Y;Sc)2Fe3Si5 and non-superconducting Lu2Ru3Si5, adopting a tetragonal crystal structure (P4/mnc), have been calculated employing the full-potential local-orbital…
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…
\textsc{Pykat} is a Python package which extends the popular optical interferometer modelling software \textsc{Finesse}. It provides a more modern and efficient user interface for conducting complex numerical simulations, as well as…
Electronic Structure Theory (EST) describes the behavior of electrons in matter and is used to predict material properties. Conventionally, this involves forming a Hamiltonian and solving the Schr\"odinger equation through discrete…
We present TopoTB, a software package written in the Mathematica language, designed to compute electronic structures, topological properties, and phase diagrams based on tight-binding models. TopoTB is user-friendly, with an interactive…
First principles computational methods can predict the superconducting critical temperature $T_{\mathrm{c}}$ of conventional superconductors through the electron-phonon spectral function. Full convergence of this quantity requires Brillouin…
Switchable order parameters in ferroic materials are essential for functional electronic devices, yet disruptions of the ordering can take the form of planar boundaries or defects that exhibit distinct properties. Characterizing the…
In this work we study theoretically the electronic properties of a sheet of graphene grown on a periodic heterostructure substrate. We write an effective Dirac equation, which includes a dependence of both the band gap and the Fermi…
High resolution angle resolved photoemission measurements and band structure calculations are carried out to study the electronic structure of BaMnSb$_2$. All the observed bands are nearly linear that extend to a wide energy range. The…
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the development of new methodology and complex computational workflows.…
In this paper, a new method based on Greens function theory and Fourier transform analysis has been proposed for calculating band structure with high accuracy and low processing time. This method utilizes sampling of potential energy in…
Electronic correlation effects are manifested in quantum materials when either the onsite Coulomb repulsion is large or the electron kinetic energy is small. The former is the dominant effect in the cuprate superconductors or heavy fermion…
We present PyCARL, a PyNN-based common Python programming interface for hardware-software co-simulation of spiking neural network (SNN). Through PyCARL, we make the following two key contributions. First, we provide an interface of PyNN to…
We propose a multipole representation of the Fermi-Dirac function and the Fermi operator, and use this representation to develop algorithms for electronic structure analysis of metallic systems. The new algorithm is quite simple and…
We describe procedures to obtain the electronic structure of disordered systems using either tight binding like models or quite directly from ab inito density functional band structure calculations. The band structure is calculated using…
We present a numerical code to simulate maps of Galactic emission in intensity and polarization at microwave frequencies, aiding in the design of Cosmic Microwave Background experiments. This Python code builds on existing efforts to…
We study the electronic structure within a system of phase-decoupled one-dimensional superconductors coexisting with stripe spin and charge density wave order. This system has a nodal Fermi surface (Fermi arc) in the form of a hole pocket…
Defects are a universal feature of crystalline solids, dictating the key properties and performance of many functional materials. Given their crucial importance yet inherent difficulty in measuring experimentally, computational methods…