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

We present PYATB, a Python package designed for computing band structures and related properties of materials using the ab initio tight-binding Hamiltonian. The Hamiltonian is directly obtained after conducting self-consistent calculations…

Understanding protein function at the molecular level requires connecting residue-level annotations with physical and structural properties. This can be cumbersome and error-prone when functional annotation, computation of physico-chemical…

We introduce a program named KPROJ that unfolds the electronic and phononic band structure of materials modeled by supercells. The program is based on the $\textit{k}$-projection method, which projects the wavefunction of the supercell onto…

Systematic and automatic calculations of the electronic band structure are a crucial component of computationally-driven high-throughput materials screening. An algorithm, for any crystal, to derive a unique description of the crystal…

ORBKIT is a toolbox for post-processing electronic structure calculations based on a highly modular and portable Python architecture. The program allows computing a multitude of electronic properties of molecular systems on arbitrary…

We present the VASPKIT, a command-line program that aims at providing a powerful and user-friendly interface to perform high-throughput analysis of a variety of material properties from the raw data produced by the VASP code. It consists of…

We present a new software pipeline -- PyMorph -- for automated estimation of structural parameters of galaxies. Both parametric fits through a two dimensional bulge disk decomposition as well as structural parameter measurements like…

Graphene antidot lattices constitute a novel class of nano-engineered graphene devices with controllable electronic and optical properties. An antidot lattice consists of a periodic array of holes which causes a band gap to open up around…

FermiSurfer is a newly developed Fermi-surface viewer designed to facilitate the understanding of the physical properties of metals. It can display the Fermi surfaces of a material, color plots of arbitrary $k$-dependent quantities, the…

To facilitate flexible and efficient structural bioinformatics analyses, new functionality for three-dimensional structure processing and analysis has been introduced into PyCogent -- a popular feature-rich framework for sequence-based…

In comparison to simpler data such as chemical formulas and lattice structures, electronic band structure data provide a more fundamental and intuitive insight into superconducting phenomena. In this work, we generate superconductor's…

HYPERTILING is a high-performance Python library for the generation and visualization of regular hyperbolic lattices embedded in the Poincar\'e disk model. Using highly optimized, efficient algorithms, hyperbolic tilings with millions of…

We present PyFLOSIC, an open-source, general-purpose Python implementation of the Fermi-L\"owdin orbital self-interaction correction (FLO-SIC), which is based on the Python simulation of chemistry frame-work (PySCF) electronic structure and…

Photonic crystals (PhCs) are periodic dielectric structures that exhibit unique electromagnetic properties, such as the creation of band gaps where electromagnetic wave propagation is inhibited. Accurately predicting dispersion relations,…

We study the electronic structure of the chiral semimetal PdGa by means of the de Haas-van Alphen and Shubnikov-de Haas effect. We find that the Fermi surface of PdGa comprises multiple pockets split by spin-orbit coupling. We compare our…

A scattering method is used to calculate the surface band structure of Al(111) from 8.6 eV below the Fermi level to 9 eV above it. This method has rarely been implemented previously. The complete complex bulk and surface band structure is…

A new method for calculation of band structure has been proposed based on the Green's function theory and local sampling. Potential energy in the Hamiltonian of Schrodinger's equation is approximated with a series of sampled Dirac delta…

Modern computing facilities grant access to first-principles density-functional theory study of complex physical and chemical phenomena in materials, that require large supercell to properly model the system. However, supercells are…

The multiband nature of iron-pnictide superconductors is one of the keys to the understanding of their intriguing behavior. The electronic and magnetic properties heavily rely on the multiband interactions between different electron and…

Quantum simulation of chemistry and materials is predicted to be an important application for both near-term and fault-tolerant quantum devices. However, at present, developing and studying algorithms for these problems can be difficult due…