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.
Ale Strachan research group page.
Cite this work
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