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...
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.
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).
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...
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