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  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. Spectral phonon relaxation time calculation tool by using normal mode analysis based on molecular dynamics

    19 Jan 2016 | | Contributor(s):: Tianli Feng, Divya Chalise, Xiulin Ruan

    Calculate the spectral phonon relaxation time in solids based on molecular dynamics.

  4. Lorentzian fitting tool for phonon spectral energy density and general use

    20 Oct 2015 | | Contributor(s):: Tianli Feng, Xiulin Ruan

    Fit a general data set (or specially the phonon spectral energy density) as a Lorentzian function to obtain the peak position (or phonon frequency) and full width at half maximum (or relaxation time).

  5. Debanjan Basu

    https://nanohub.org/members/78136

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

    09 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...

  7. Tamanaco Francisquez

    https://nanohub.org/members/41537

  8. Nanowire

    19 May 2006 | | Contributor(s):: Hong-Hyun Park, Lang Zeng, Matthew Buresh, Siqi Wang, Gerhard Klimeck, Saumitra Raj Mehrotra, Clemens Heitzinger, Benjamin P Haley

    Simulate 3D nanowire transport in the effective mass approximation with phonon scattering and 3D Poisson self-consistent solution

  9. Zlatan Aksamija

    Zlatan Aksamija graduated from the University of Illinois, Urbana-Champaign, with a B.S. in Computer Engineering in 2003 and a M.S in Electrical Engineering in 2005. He graduated with Highest...

    https://nanohub.org/members/9239