Density Functional Theory is a very successful and very widespread first-principles electronic structure framework that describes the ground-state of electrons in oftentimes very good agreement with experiment. It also functions as starting point for more accurate methods such as many-body perturbation theory. 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.

André Schleife is a Blue Waters Associate Professor in Materials Science and Engineering. He obtained his Diploma and Ph.D. at Friedrich-Schiller-University in Jena, Germany for theoretical and computational work on transparent conducting oxides. He then worked as a Postdoctoral Researcher at Lawrence Livermore National Laboratory on non-adiabatic electron-ion dynamics. He received the NSF CAREER award, the ONR YIP award, and was an ACS PRF doctoral new investigator.

Network for Computational Nanotechnology (NCN)

Researchers should cite this work as follows:

• André Schleife (2022), "Introduction to DFT simulations in nanoHUB," https://nanohub.org/resources/36527.

  BibTex | EndNote

1. bulk modulus
2. computational chemistry
3. computational materials science
4. density functional theory (DFT)
5. density of states
6. electronic structure
7. materials science
8. Quantum ESPRESSO
9. total energies