
Molecular Modeling and Electronic Structure Calculations
01 May 2017  Teaching Materials  Contributor(s): George C. Schatz, Baudilio Tejerina, Shelby Hatch, Jennifer Roden
This is a purely computational project that is concerned with using the nanoHUB tool QCLab to create and optimize molecules, and to study their spectroscopic and structural properties. The...
http://nanohub.org/resources/26454

OnlineSimulation tutorial and assignment: bonding curves in H2 and He2 molecules
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 bonding in two simple molecules: H2 and He2. The tutorial shows how to...
http://nanohub.org/resources/21952

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...
http://nanohub.org/resources/21954

OnlineSimulation tutorial and assignment: electronic structure and spin of the O atom
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 of the oxygen atom. The tutorial shows...
http://nanohub.org/resources/21956

Why quantum dot simulation domain must contain multimillion atoms?
11 Jan 2013  Online Presentations  Contributor(s): Muhammad Usman
The InGaAs quantum dots obtained from the selfassembly growth process are heavily strained. The longrange strain and piezoelectric fields significantly modifies the electronic structure of the...
http://nanohub.org/resources/16192

NEMO5 Tutorial 4B: Device Modeling  Metals
18 Jul 2012  Online Presentations  Contributor(s): Ganesh Krishna Hegde
Describes some of the modifications made to NEMO5 to include Nth nearest neighbor interactions so that metal electronic structure and transport can be studied. Also includes instructions on how to...
http://nanohub.org/resources/14720

Berkeley XAS
03 May 2012  Tools  Contributor(s): Benjamin Han, Andrew Taber, Keith Gilmore, David Prendergast
Calculate core level xray absorption spectra for molecules and crystals
http://nanohub.org/resources/xas