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DFT calculations with Quantum ESPRESSO
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07 Jul 2010 | Tools | Contributor(s): Janam Jhaveri, Ravi Pramod Kumar Vedula, Alejandro Strachan, Benjamin P Haley
DFT calculations of molecules and solids
Energies and Lifetimes with Complex-Scaling
02 Apr 2012 | Tools | Contributor(s): Daniel Lee Whitenack, Adam Wasserman
Calculate the resonance energies and lifetimes of a user-defined potential with a uniform complex-scaling transformation.
30 Jan 2008 | Tools | Contributor(s): Kirk H. Bevan
Non-equilibrium Green's Function Density Functional Theory Simulator
MIT Atomic Scale Modeling Toolkit
15 Jan 2008 | Tools | Contributor(s): daniel richards, Elif Ertekin, Jeffrey C Grossman, David Strubbe, Justin Riley
Tools for Atomic Scale Modeling
05 Mar 2008 | Tools | Contributor(s): Lucas Wagner, Jeffrey C Grossman, Joe Ringgenberg, daniel richards, Alexander S McLeod, Eric Isaacs, Jeffrey B. Neaton
Use SIESTA to perform electronic structure calculations
Small Molecules in Intense Lasers via Time-Dependent Density Functional Theory
24 Jul 2009 | Tools | Contributor(s): Marcela Meza, Daniel Lee Whitenack, Adam Wasserman
Simulate the behavior of a hydrogen molecule when illuminated by an intense laser field.
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