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

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F16%3A00465216" target="_blank" >RIV/68378271:_____/16:00465216 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.cpc.2015.12.010" target="_blank" >http://dx.doi.org/10.1016/j.cpc.2015.12.010</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.cpc.2015.12.010" target="_blank" >10.1016/j.cpc.2015.12.010</a>

Result language
angličtina
Original language name
woptic: Optical conductivity with Wannier functions and adaptive k-mesh refinement
Original language description
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.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BM - Solid-state physics and magnetism
OECD FORD branch
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Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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