Pickem, M., Maggio, E., & Tomczak, J. M. (2023). LinReTraCe: The linear response transport centre. SciPost Physics Codebases, 16, 1–62. https://doi.org/10.21468/SciPostPhysCodeb.16
Transport properties; Linear response; Thermoelectricity
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Abstract:
We describe the "Linear Response Transport Centre" (LinReTraCe), a package for the simulation of transport properties of solids. LinReTraCe captures quantum (in)coherence effects beyond semi-classical Boltzmann techniques, while incurring similar numerical costs. The enabling algorithmic innovation is a semi-analytical evaluation of Kubo formulae for resistivities and the coefficients of Hall, Seebeck and Nernst. We detail the program's architecture, its interface and usage with electronic-structure packages such as WIEN2k, VASP, and Wannier90, as well as versatile tight-binding settings.
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Research facilities:
Vienna Scientific Cluster
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Project title:
Transportsimulationen korrelierter Materialien: P 30213-N36 (FWF Fonds zur Förderung der wissenschaftlichen Forschung (FWF))
