OnlineSimulation tutorial and assignment: electronic structure and spin of the O atom
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Abstract
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.
Bio
Ale Strachan research group page.
References
- 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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Simulations powered by the SeqQuest tool in nanoHUB.