High-order and adaptive optical conductivity calculations using Wannier interpolation
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arXiv
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| Autori principali: | , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2024
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| _version_ | 1866929395271204864 |
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| author | Van Muñoz, Lorenzo Kaye, Jason Barnett, Alex Beck, Sophie |
| author_facet | Van Muñoz, Lorenzo Kaye, Jason Barnett, Alex Beck, Sophie |
| contents | 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 $η$, 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 $η$. 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2406_15466 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | High-order and adaptive optical conductivity calculations using Wannier interpolation Van Muñoz, Lorenzo Kaye, Jason Barnett, Alex Beck, Sophie Materials Science 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 $η$, 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 $η$. 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. |
| title | High-order and adaptive optical conductivity calculations using Wannier interpolation |
| topic | Materials Science |
| url | https://arxiv.org/abs/2406.15466 |