DFT calculations with Quantum ESPRESSO

07 Jul 2010 | Tools | Contributor(s): Janam Jhaveri, Ravi Pramod Kumar Vedula, Alejandro Strachan, Benjamin P Haley

DFT calculations of molecules and solids

https://nanohub.org/resources/dftqe

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.

https://nanohub.org/resources/cscale

Matdcal

30 Jan 2008 | Tools | Contributor(s): Kirk H. Bevan

Non-equilibrium Green's Function Density Functional Theory Simulator

https://nanohub.org/resources/Matdcal

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

https://nanohub.org/resources/ucb_compnano

SIESTA

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

https://nanohub.org/resources/siesta

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.

https://nanohub.org/resources/tddft