In this tutorial students will use density functional theory (DFT) calculations using the nanoHUB tool SeqQuest to study the electronic structure of the oxygen atom. The tutorial shows how to compute energy for the spin 1 (triplet) and spin 0 (singlet) states and analyze the exchange energy.

Disclaimer: While very powerful, DFT makes well know approximations and the results obtained in this module are approximate. 

Ale Strachan research group page.

• Background material for this tutorial and assignment can be found in the nanoHUB-U course Atoms to Materials.
• Learn more about DFT
  • Density Functional Theory: A great physics success story By Kieron Burke
  • From density functional theory to defect level in silicon: Does the “band gap problem” matter? By Peter A. Schultz

Researchers should cite this work as follows:

• Simulations powered by the SeqQuest tool in nanoHUB.

• Alejandro Strachan (2015), "OnlineSimulation tutorial and assignment: electronic structure and spin of the O atom," https://nanohub.org/resources/21956.

  BibTex | EndNote

1. density functional theory (DFT)
2. electronic structure
3. electronic structure calculations
4. Electronic Structure theory
5. materials science
6. NCN Group - Materials Science
7. SeqQuest