AFLOW$π$: A minimalist approach to high-throughput ab initio calculations including the generation of tight-binding hamiltonians

Abstract

Tight-binding models provide a conceptually transparent and computationally efficient method to represent the electronic properties of materials. With AFLOW$π$ we introduce a framework for high-throughput first principles calculations that automatically generates tight-binding hamiltonians without any additional input. Several additional features are included in AFLOW$π$ with the intent to simplify the self-consistent calculation of Hubbard U corrections, the calculations of phonon dispersions, elastic properties, complex dielectric constants, and electronic transport coefficients. As examples we show how to compute the optical properties of layered nitrides in the $AM$N$_2$ family, and the elastic and vibrational properties of binary halides with CsCl and NaCl structure.