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OnlineSimulation tutorial and assignment: electronic structure and spin in O2 molecule
21 Feb 2015 | 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 tutorial shows how to predict the relaxed bond distance in O2 (i.e. minimum energy structure) both for...
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 how to compute energy for the spin 1 (triplet) and spin 0 (singlet) states and analyze the exchange...
Electronic Structure Theory of Dilute Impurity Alloys: GaBiP and GaBiAs
18 Jan 2013 | | 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 8000 atoms are relaxed using valence force field (VFF) method, including anharmonic corrections to...