@online{vanmunozHighorderAdaptiveOptical2024,
title = {High-Order and Adaptive Optical Conductivity Calculations Using {{Wannier}} Interpolation},
author = {Van Muñoz, Lorenzo and Kaye, Jason and Barnett, Alex and Beck, Sophie},
date = {2024-06-14},
eprint = {2406.15466},
eprinttype = {arXiv},
eprintclass = {cond-mat},
url = {http://arxiv.org/abs/2406.15466},
urldate = {2024-06-25},
abstract = {We present an automatic, high-order accurate, and adaptive Brillouin zone integration algorithm for the calculation of the optical conductivity with a non-zero but small broadening factor \$\textbackslash eta\$, focusing on the case in which a Hamiltonian in a downfolded model can be evaluated efficiently using Wannier interpolation. The algorithm uses iterated adaptive integration to exploit the localization of the transport distribution near energy and energy-difference iso-surfaces, yielding polylogarithmic computational complexity with respect to \$\textbackslash eta\$. To demonstrate the method, we compute the AC optical conductivity of a three-band tight-binding model, and are able to resolve the Drude and interband peaks with broadening in the sub-meV regime to several digits of accuracy. Our algorithm automates convergence testing to a user-specified error tolerance, providing an important tool in black-box first-principles calculations of electrical transport phenomena and other response functions.},
pubstate = {preprint},
keywords = {Condensed Matter - Materials Science}
}
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