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We present PYATB, a Python package designed for computing band structures andrelated properties of materials using the ab initio tight-binding Hamiltonian.The Hamiltonian is directly obtained after conducting self-consistentcalculations 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 essentialproperties of band structures, including the partial density of states (PDOS),fat bands, Fermi surfaces, and Weyl/Dirac points. The band unfolding method isutilized to obtain the energy band spectra of a supercell by projecting theelectronic structure of the supercell onto the Brillouin zone of the primitivecell. With the Geometric module, one can compute the Berry phase and Berrycurvature-related quantities, such as electric polarization, Wilson loops,Chern numbers, and anomalous Hall conductivities. The Optical module offers arange of optical property calculations, including optical conductivity andnonlinear optical responses, such as shift current and Berry curvature dipole.

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