aflowπ a minimalist approach to high throughput ab initio calculations including the generation of tight binding hamiltonians

• DOI: 10.48550/arxiv.1701.06921
• Publication Date: 2017-08-01
• Authors: Davide Ceresoli; Priya Gopal; Marco Fornari; Marco Fornari; Pino D'Amico; Cormac Toher; Marco Buongiorno ...; Marco Buongiorno ...; Laalitha Liyanage; Rabih Al Rahal Al...; Sharad Mahatara; Troy E. Lyons; Andrew Supka; Stefano Curtarolo; Arrigo Calzolari; Arrigo Calzolari
• Keywords: Condensed Matter - Materials Science; Materials Science (cond-mat.mtrl-sci); FOS: Physical sciences; Materials databases; 02 engineering and technology; High-throughput calculations; 0210 nano-technology; Computer simulations

Tight-binding models provide a conceptually transparent and computationally efficient method to represent the electronic properties of materials. With AFLOW$��$ 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$��$ 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.<br/>13 pages, 8 figures<br/>