Fast and Accurate Prediction of Material Properties with Three-Body Tight-Binding Model for the Periodic Table

Abstract

github.com/usnistgov/ThreeBodyTB.jl in the Julia programming language, as well as a python interface at https://github.com/usnistgov/tb3py. The documentation is available at https://pages.nist.gov/ ThreeBodyTB.jl/, including examples.This work is organized as follows. Sec. II presents our tight-binding formalism, Sec. III describes a method to generate initial TB parameters for a single material via atomic projection, Sec. IV provides details of the fitting process and dataset generation, Sec. V shows tests of the model energy and electronic structure, and Sec. VI presents conclusions.