In this tutorial students will use density functional theory (DFT) calculations using the nanoHUB tool SeqQuest to study bonding in two simple molecules: H2 and He2. The tutorial shows how to compute energy as a function of bond distance and extract the equilibrium bond distance and bond strength.
Disclaimer: While very powerful, DFT makes well known 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
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