Online Presentations (1-3 of 3)

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

   28 Oct 2020 | | Contributor(s):: Tillmann Christoph Kubis

   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.

2. NEMO5 and 2D Materials: Tuning Bandstructures, Wave Functions and Electrostatic Screening

   19 Oct 2016 | | Contributor(s):: Tillmann Christoph Kubis

   In this talk, I will briefly discuss the MLWF approach and compare it to DFT and atomistic tight binding. Initial results using the MLWF approach for 2D material based devices will be discussed and compared to experiments. These results unveil systematic band structure changes as functions of the...

3. Tutorial 3a: Materials Simulation by First-Principles Density Functional Theory I

   14 Sep 2010 | | Contributor(s):: Umesh V. Waghmare

   This lecture provides an introduction to first-principles density functional theory based methods for simulation of materials, with a focus on determination of interatomic force constants and vibrational spectra of nano-structures and extended periodic materials.Outline:Phonons, soft...