woptic: Optical conductivity with Wannier functions and adaptive k-mesh refinement

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• 作者：E. Assmann^a ; ^b ; ^{elias.assmann@tugraz.at" class="auth_mail" title="E-mail the corresponding author} ; P. Wissgott^a ; J. Kune&scaron ; ^c ; A. Toschi^a ; P. Blaha^d ; K. Held^a
• 关键词：Optical conductivity ; Adaptive algorithm ; Electronic structure ; Density functional theory ; Wannier functions ; Augmented plane waves
• 刊名：Computer Physics Communications
• 出版年：2016
• 出版时间：May 2016
• 年：2016
• 卷：202
• 期：Complete
• 页码：1-11
• 全文大小：1547 K

文摘

We present an algorithm for the adaptive tetrahedral integration over the Brillouin zone of crystalline materials, and apply it to compute the optical conductivity, dc conductivity, and thermopower. For these quantities, whose contributions are often localized in small portions of the Brillouin zone, adaptive integration is especially relevant. Our implementation, the woptic package, is tied into the wien2wannier framework and allows including a local many-body self energy, e.g. from dynamical mean-field theory (DMFT). Wannier functions and dipole matrix elements are computed with the DFT package Wien2k and Wannier90. For illustration, we show DFT results for fcc-Al and DMFT results for the correlated metal SrVO₃.