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ab initio simulations with ORCA
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27 Aug 2015 | Tools | Contributor(s): nicolas onofrio, Alejandro Strachan
ab initio and density functional theory calculations dedicated to molecular systems
Jul 12 2010
2010 NCN@Purdue Summer School: Electronics from the Bottom Up
ABINIT: First-Time User Guide
09 Jun 2009 | Teaching Materials | Contributor(s): Benjamin P Haley
This first-time user guide provides an introduction to using ABINIT on nanoHUB. We include a very brief summary of Density Functional Theory along with a tour of the Rappture interface. We...
Computational Nanoscience, Lecture 28: Wish-List, Reactions, and X-Rays.
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20 May 2008 | Teaching Materials | Contributor(s): Jeffrey C Grossman, Elif Ertekin
After a brief interlude for class feedback on the course content and suggestions for next semester, we turn to modeling chemical reactions. We describe chain-of-state methods such as the Nudged...
Computational Nanoscience, Lecture 19: Band Structure and Some In-Class Simulation: DFT for Solids
05 May 2008 | Teaching Materials | Contributor(s): Jeffrey C Grossman, Elif Ertekin
In this class we briefly review band structures and then spend most of our class on in-class simulations. Here we use the DFT for molecules and solids (Siesta) course toolkit. We cover a variety...