Dear Wien2k users! I am happy to announce the release of *woptic* <http://woptic.github.io>, a package to calculate the optical conductivity, dc conductivity, and thermopower in the Wien2k ecosystem.
Woptic builds upon the optic and wien2wannier modules of Wien2k, combined with Wannier90 and (optionally) an external many-body calculation, to work with the dipole matrix elements from optic in a basis of maximally-localized Wannier functions. Interesting features include: * woptic can incorporate a local self-energy Σ(ω) from a many-body calculation such as dynamical mean-field theory (DMFT) * it employs an adaptive k-integration scheme to sample the Brillouin zone efficiently * it uses the full dipole matrix elements, rotated to the Wannier basis * transitions beyond the Wannier orbitals can be included in an “outer window”. For more information, and to download the code, visit <http://woptic.github.io>. Since the code is still new, feedback is especially welcome, either through the GitHub page <https://github.com/woptic/woptic>, or by e-mail. For the theory behind woptic and a description of the algorithm see the preprint woptic: optical conductivity with Wannier functions and adaptive k-mesh refinement E. Assmann, P. Wissgott, J. Kuneš, A. Toschi, P. Blaha, K. Held <http://arxiv.org/abs/1507.04881> Note: Long-time users of wien2wannier may know woptic as a part of early releases of that package. Since then, it has been much expanded and updated to work with the current version of wien2wannier. Elias Assmann for the woptic authors -- Elias Assmann Institute of Theoretical and Computational Physics TU Graz ⟨https://itp.tugraz.at/⟩ _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://firstname.lastname@example.org/index.html