OnlineSimulation tutorial and assignment: electronic structure and spin of the O atom

By Alejandro Strachan

Purdue University

Download (PDF)

Licensed according to this deed.

Published on

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

Cite this work

Researchers should cite this work as follows:

  • Simulations powered by the SeqQuest tool in nanoHUB.

  • Alejandro Strachan (2015), "OnlineSimulation tutorial and assignment: electronic structure and spin of the O atom," http://nanohub.org/resources/21956.

    BibTex | EndNote

Tags