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CHEM 870 Tutorial 3: Gaussian, Charge Density and Spin Density
20 Dec 2021 | | Contributor(s):: Nicole Adelstein
There are many goals of this tutorial: To learn to run Gaussian, one of the most ubiquitous computational chemistry software packages in the world. To create text input files and submit simulations from the command line (like an old-school computational researcher), rather than relying on...
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Thomas A Manz
Tom Manz is a Chemical & Materials Engineering faculty at New Mexico State University. His research group develops new computational chemistry methods and physical interaction models. He is the...
https://nanohub.org/members/222347
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Quantum Workshop IV: Modeling PN Junctions
16 Mar 2015 | | Contributor(s):: Stella Quinones
Students explore the PN Junction Simulation Tool in order to understand depletion, carrier modeling, and PN junction device physics. Analyze (i) carrier concentration and electric field as a function of doping, and (ii) energy barriers, depletion widths, and net charge density as a function of...
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ABINIT
13 May 2004 | | Contributor(s):: Amritanshu Palaria, Xufeng Wang, Benjamin P Haley, Matteo Mannino, Gerhard Klimeck
Run the community code ABINIT for electronic structure calculations under density functional theory through a convenient graphical user interface
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StrainBands
15 Jun 2007 | | Contributor(s):: Joe Ringgenberg, Joydeep Bhattacharjee, Jeffrey B. Neaton, Jeffrey C Grossman, Eric Schwegler
Explore the influence of strain on first-principles bandstructures of semiconductors.