Atomistic Green’s Functions: The Beauty of Self-energies

By Tillmann Christoph Kubis

Electrical and Computer Engineering, Purdue University, West Lafayette, IN

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The value of nonequilibrium Green's function (NEGF) implementations stands and falls with the quality of its self-energies. This presentation gives an introduction to NEGF. It will be explained how self-energies cause NEGF to fundamentally differ from most other quantum methods. Atomistic examples of phonon and impurity scattering self-energies agree quantitatively with experiments. The latest development in NEGF, the ROBIN method, overcomes notorious shortcomings of periodic boundary conditions in defect and disordered material simulations.

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  • Tillmann Christoph Kubis (2020), "Atomistic Green’s Functions: The Beauty of Self-energies,"

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