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

Journal Article (Journal Article)

Tight-binding models provide a conceptually transparent and computationally efficient method to represent the electronic properties of materials. With AFLOWπ 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 AFLOWπ 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 AMN family, and the elastic and vibrational properties of binary halides with CsCl and NaCl structure. 2

Full Text

Duke Authors

Cited Authors

  • Supka, AR; Lyons, TE; Liyanage, L; D'Amico, P; Al Rahal Al Orabi, R; Mahatara, S; Gopal, P; Toher, C; Ceresoli, D; Calzolari, A; Curtarolo, S; Nardelli, MB; Fornari, M

Published Date

  • August 1, 2017

Published In

Volume / Issue

  • 136 /

Start / End Page

  • 76 - 84

International Standard Serial Number (ISSN)

  • 0927-0256

Digital Object Identifier (DOI)

  • 10.1016/j.commatsci.2017.03.055

Citation Source

  • Scopus