Due to local system maintenance on Tuesday, September 27th, nanoHUB will be unable to launch simulation jobs on clusters conte, rice, carter, and hansen. We apologize for any inconvenience.
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OnlineSimulation tutorial and assignment: electronic structure and spin in O2 molecule
21 Feb 2015 | Teaching Materials | Contributor(s): Alejandro Strachan
In this tutorial students will use density functional theory (DFT) calculations using the nanoHUB tool SeqQuest to study the electronic structure and bonding in the O2 molecular. The...
OnlineSimulation tutorial and assignment: electronic structure and spin of the O atom
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...
Electronic Structure Theory of Dilute Impurity Alloys: GaBiP and GaBiAs
18 Jan 2013 | Online Presentations | Contributor(s): M. Usman
We report an atomistic model established for electronic structure calculations of GaBiAs (0 < Bi < 12%) alloys based on empirical tight binding parameters. Alloy supercells consisting of 1000 and...