Use DFT simulations to explore the ionization potential (energy required to remove an electron) in atoms and small molecules.

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

David Guzman,

Sam Reeve.

Ale Strachan research group page.

Researchers should cite this work as follows:

• • 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

• Alejandro Strachan (2018), "Ionization Potential of Small Molecules Using DFT," https://nanohub.org/resources/28887.

  BibTex | EndNote

1. computational materials science
2. density functional theory (DFT)
3. materials science