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

## TL;DR

AFLOWπ is a streamlined framework for high-throughput ab initio calculations that automatically generates tight-binding Hamiltonians and simplifies complex property computations.

## Contribution

It introduces AFLOWπ, a minimalist tool that automates tight-binding Hamiltonian generation and integrates various advanced material property calculations.

## Key findings

- Automated generation of tight-binding Hamiltonians from first principles.
- Successful computation of optical, elastic, and vibrational properties for various materials.
- Simplified workflow for complex electronic and phononic property calculations.

## Abstract

Tight-binding models provide a conceptually transparent and computationally efficient method to represent the electronic properties of materials. With AFLOW$\pi$ 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$\pi$ 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.