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NEMO5 and 2D Materials: Tuning Bandstructures, Wave Functions and Electrostatic Screening
19 Oct 2016 | Online Presentations | 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...
Tutorial 3a: Materials Simulation by First-Principles Density Functional Theory I
14 Sep 2010 | Online Presentations | 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...