Presentation Materials (1-3 of 3)

1. Introduction to DFT simulations in nanoHUB

   Presentation Materials | 06 Oct 2022 | Contributor(s):: André Schleife

   In this webinar, I will briefly outline the fundamentals of this technique, and demonstrate applications to compute total energies, bulk modulus, and electronic structure/densities of states using Nanohub.

2. [Illinois] Materials Design through Computics: Large-Scale Density-Functional Calculations for Nanomaterials in the Real-Space Scheme

   Presentation Materials | 09 Oct 2014 | Contributor(s):: Atsushi Oshiyama

   I report on our efforts to perform large-scale total-energy electronic-structure calculations in the density-functional theory (DFT) that clarify atomic and electronic structures of nanometer-scale materials and structures. Calculations have been done by our newly developed real-space scheme...

3. Quantitative Modeling and Simulation of Quantum Dots

   Presentation Materials | 18 Apr 2011 | Contributor(s):: Muhammad Usman

   Quantum dots grown by self-assembly process are typically constructed by 50,000 to 5,000,000 structural atoms which confine a small, countable number of extra electrons or holes in a space that is comparable in size to the electron wavelength. Under such conditions quantum dots can be interpreted...