All Categories (1-5 of 5)

1. Density Functional Theory: Introduction and Applications

   Online Presentations | 07 Nov 2022 | Contributor(s):: André Schleife

   In this webinar, Dr. Schleife will briefly outline the fundamentals of DFT, and demonstrate how to use Quantum Espresso in nanoHUB to compute electronic structure, electronic densities of state, total energies, and bulk modulus for example materials.

2. 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.

3. Introduction to Machine Learning in MSE: Predicting Bulk Modulus

   Tools | 29 Jan 2020 | Contributor(s):: Adrian Nat Gentry, Peilin Liao

   In this module, you will learn how to predict bulk modulus using machine learning.

4. Citrine Tools for Materials Informatics

   Tools | 05 Dec 2019 | Contributor(s):: Juan Carlos Verduzco Gastelum, Alejandro Strachan

   Jupyter notebooks for sequential learning in the context of materials design. Run your own models, explore various methods and adapt the notebooks to your needs.

5. DFT Material Properties Simulator

   Tools | 21 Jul 2015 | Contributor(s):: Gustavo Javier, Usama Kamran, David M Guzman, Alejandro Strachan, Peilin Liao, Robert Joseph Appleton

   Compute electronic and mechanical properties of materials from DFT calculations with 1-Click