Tight-Binding Studio: A Technical Software Package to Find the Parameters of Tight-Binding Hamiltonian

TL;DR

Tight-Binding Studio is a user-friendly, cross-platform software tool that derives tight-binding Hamiltonians from first-principles electronic band data, facilitating electronic property analysis using Green's function theory.

Contribution

The paper introduces TBStudio, a novel software package that automates the extraction of tight-binding parameters from first-principles calculations with a graphical interface.

Findings

Enables calculation of tight-binding Hamiltonians from various first-principles methods.

Provides real-time visualization of electronic structures.

Offers a user-friendly interface for scientists in electronic properties research.

Abstract

We present the Tight-Binding Studio (TBStudio) software package for calculating tight-binding Hamiltonian from a set of Bloch energy bands obtained from first principle theories such as density functional theory, Hartree-Fock calculations or Semi-empirical band structure theory. This will be helpful for scientists who are interested in studying the electronic properties of structures using Green's function theory in tight-binding approximation. TBStudio is a cross-platform application written in C++ with a graphical user interface design that is user-friendly and easy to work with. This software is powered by Linear Algebra Package C interface library for solving the eigenvalue problems and the standard high-performance OpenGL graphic library for real-time plotting. TBStudio and its examples together with the tutorials are available for download from tight-binding.com.