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16 April 2024

» arxiv » 1701.6921

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AFLOW$pi$: A minimalist approach to high-throughput ab initio calculations including the generation of tight-binding hamiltonians
A. R. Supka ; T. E. Lyons ; L. Liyanage ; P. D'Amico ; R. Al Rahal Al Orabi ; S. Mahatara ; P. Gopal ; C. Toher ; D. Ceresoli ; A. Calzolari ; S. Curtarolo ; M. Buongiorno Nardelli ; M. Fornari ;
Date:	24 Jan 2017
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.
Source:	arXiv, 1701.6921
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