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.

Researchers should cite this work as follows:

• Tillmann Christoph Kubis (2020), "Atomistic Green’s Functions: The Beauty of Self-energies," https://nanohub.org/resources/34220.

  BibTex | EndNote

1. defects
2. disordered materials
3. graphene
4. material simulations
5. nanoribons
6. NEGF
7. NEMO5
8. phonon scattering
9. scattering
10. self-energy
11. Transition metals