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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 know approximations and the results obtained in this module are approximate. 

Ale Strachan research group page.

Simulations powered by the SeqQuest and ORCA tools in nanoHUB.

• 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:

• Alejandro Strachan (2015), "OnlineSimulation tutorial and assignment: bonding curves in H2 and He2 molecules," http://nanohub.org/resources/21952.

  BibTex | EndNote

1. bonding
2. density functional theory
3. Electronic Structure Calculations
4. materials science