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

Andrew R. Supka, Troy E. Lyons, Laalitha Liyanage, Pino D'Amico, Rabih Al Rahal Al Orabi, Sharad Mahatara, Priya Gopal, Cormac Toher, Davide Ceresoli, Arrigo Calzolari, Stefano Curtarolo, Marco Buongiorno Nardelli, Marco Fornari

Research output: Contribution to journalArticlepeer-review

60 Scopus citations

Abstract

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 AMN2 family, and the elastic and vibrational properties of binary halides with CsCl and NaCl structure.

Original languageEnglish
Pages (from-to)76-84
Number of pages9
JournalComputational Materials Science
Volume136
DOIs
StatePublished - Aug 1 2017

Keywords

  • Computer simulations
  • High-throughput calculations
  • Materials databases

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