Presentation Materials (1-9 of 9)

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. Machine Learning in Materials - Center for Advanced Energy Studies and Idaho National Laboratory

   Presentation Materials | 24 Sep 2020 | Contributor(s):: Alejandro Strachan

   his hands-on tutorial will introduce participants to modern tools to manage, organize, and visualize data as well as machine learning techniques to extract information from it. ...

3. Electronic Structure and Transport Properties of Graphene on Hexagonal Boron Nitride

   Presentation Materials | 06 Dec 2018 | Contributor(s):: Shukai Yao, Luis Regalado Bermejo, Alejandro Strachan

     Graphene is a zero-bandgap conductor with high carrier mobility. It is desired to search for an opening of band structure of graphene such that this kind of material can be applied in electronic devices. Depositing hexagonal Boron Nitride (h-BN) opens a bandgap in the band structure of...

4. DFT Study of Anisotropic Elastic Property of LiCoO2 During Lithium Intercalation and Deintercalation Process

   Presentation Materials | 06 Dec 2018 | Contributor(s):: Lingbin Meng, Alejandro Strachan

   Lithium cobalt oxide (LiCoO2) is a popular cathode material of lithium-ion batteries due to its excellent electrochemical properties. In this study, the anisotropic elastic property of LiCoO2 has been studied by comparing the ratio of C11 and C33 between LiCoO2 and CoO2. As a result, the...

5. Computational Catalysis with Density Functional Theory

   Presentation Materials | 08 Aug 2018 | Contributor(s):: Kevin Greenman, Peilin Liao

   Heterogeneous catalysis is used in a significant portion of production processes in the industrialized world, which makes maximizing the efficiency of catalysts a high priority. However, the immense number of candidates for new catalysts precludes the possibility of testing all of them by...

6. Fundamentals of Phonon Transport Modeling L4: Anharmonic Lattice dynamics, First Principles

   Presentation Materials | 04 Jan 2017 | Contributor(s):: Alan McGaughey, Xiulin Ruan

   Part of the 2016 IMECE Tutorial: Fundamentals of Phonon Transport Modeling: Formulation, Implementation, and Applications.

7. Reproducing DFT calculations of Al2O3/GaAs interface structure and Fermi level pinning

   Presentation Materials | 18 Mar 2015 | Contributor(s):: Alejandro Strachan

   The goal of this resource is to demonstrate how to reproduce the results of the following research paper using the nanoMATERIALS SeqQuest DFT simulation tool on nanoHUB.  In addition to reproducing the paper's results, users can run variations of the simulation to explore the...

8. [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...

9. Tight Binding Parameters by DFT mapping

   Presentation Materials | 12 Sep 2012 | Contributor(s):: Yaohua Tan, Michael Povolotskyi, Tillmann Christoph Kubis, Yu He, Zhengping Jiang, Timothy Boykin, Gerhard Klimeck

   The Empirical Tight Binding(ETB) method is widely used in atomistic device simulations. The reliability of such simulations depends very strongly on the choice of basis sets and the ETB parameters. The traditional way of obtaining the ETB parameters is by fitting to experiment data,or critical...