PYATB: An Efficient Python Package for Electronic Structure Calculations Using Ab Initio Tight-Binding Model
Abstract
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 with first-principles packages using numerical atomic orbital (NAO) bases, such as ABACUS. The package comprises three modules: Bands, Geometric, and Optical. In the Bands module, one can calculate essential properties of band structures, including the partial density of states (PDOS), fat bands, Fermi surfaces, and Weyl/Dirac points. The band unfolding method is utilized to obtain the energy band spectra of a supercell by projecting the electronic structure of the supercell onto the Brillouin zone of the primitive cell. With the Geometric module, one can compute the Berry phase and Berry curvature-related quantities, such as electric polarization, Wilson loops, Chern numbers, and anomalous Hall conductivities. The Optical module offers a range of optical property calculations, including optical conductivity and nonlinear optical responses, such as shift current and Berry curvature dipole.
Keywords
Cite
@article{arxiv.2303.18004,
title = {PYATB: An Efficient Python Package for Electronic Structure Calculations Using Ab Initio Tight-Binding Model},
author = {Gan Jin and ongsheng Pang and Yuyang Ji and Zujian Dai and Lixin He},
journal= {arXiv preprint arXiv:2303.18004},
year = {2023}
}