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PYATB: An Efficient Python Package for Electronic Structure Calculations Using Ab Initio Tight-Binding Model is released




We are pleased to announce that PYATB v1.0.0 (Python ab initio tight binding simulation package), an open-source software package, has been officially released. The package is developed by the research group led by Prof. Lixin He at the Key Laboratory of Quantum Information at University of Science and Technology of China, with the aim of using the first-principles tight binding model to calculate physical properties related to electronic structures. This tight binding model can be automatically obtained using the first-principles software package ABACUS based on atomic orbital basis sets, avoiding the difficult of generating Wannier functions.


The software package consists of three modules, Bands, Geometric, and Optical, which are used to calculate band structures, band geometric properties, and optical properties, respectively. The Bands module can calculate the basic properties of band structures, including PDOS, fat bands, Fermi surface, and automatic search for Weyl/Dirac points. The band unfolding method implemented in this module can project the electronic structure of a supercell onto the Brillouin zone of the primitive cell, obtaining an energy spectrum that can be compared with ARPES.


In the Geometric module, users can calculate physical quantities related to Berry phase and Berry curvature, such as polarization, Wilson loop, Chern number, and anomalous Hall conductivity. The Optical module provides a range of optical property calculations, including optical conductivity, dielectric function, and nonlinear optical response, such as shift current and Berry curvature dipole moment.


PYATB is licensed under GPLv3.0 and is provided free of charge to the scientific community. For more information, please refer to the paper. You can download the software from Github.