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

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. André is editor for a journal and actively organizes national and international schools, workshops, and tutorials to advance the community around cutting-edge first-principles simulations of materialsNetwork for Computational Nanotechnology (NCN)

Network for Computational Nanotechnology (NCN)

Researchers should cite this work as follows:

• André Schleife (2022), "Density Functional Theory: Introduction and Applications," https://nanohub.org/resources/36633.

  BibTex | EndNote

1. bulk modulus
2. computational materials science
3. computational science/engineering
4. density functional theory (DFT)
5. electronic structure
6. quantum chemistry
7. Quantum ESPRESSO
8. total energy