High-order and adaptive optical conductivity calculations using Wannier interpolation
| Autor: | Van Muñoz, Lorenzo, Kaye, Jason, Barnett, Alex, Beck, Sophie |
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| Rok vydání: | 2024 |
| Předmět: | |
| Druh dokumentu: | Working Paper |
| Popis: | 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 $\eta$, 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 $\eta$. 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. Comment: 12 pages, 5 figures |
| Databáze: | arXiv |
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