Molecular Transport

Ferdinand Evers
Karlsruhe Institute of Technology (KIT)

The lecture will cover the fundamentals of DFT-based transport theory. We begin with Kohn-Sham (KS) transport, explaining what it is and under what conditions it may be quantitative. We then discuss in what situations KS-transport is expected to fall in principle, and what are the limitations that certain artefacts of common exchange-correlation functionals imply in practice. If time permits, we continue with prospective improvements employing the GW-formalism and close with applications of the AITRANSS-module to experimentally relevant molecular systems.

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