2015/07/31 by E. Assmann, P. Wissgott, J. Kuneš +3 · 1 citation
Physics and Astronomy · #cond-mat.mtrl-sci #cond-mat.str-el #physics.comp-ph
paper · pdf · doi:10.1016/j.cpc.2015.12.010
published as Comput. Phys. Commun. 202, 1-11 (2016) · 14 pages, 10 figures. Changes from v1: corrected prefactor of optical conductivity; minor changes for readability
arxiv created 2016/01/19 · arxiv updated 2016/04/11
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 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.