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

http://nanohub.org/resources/dftqe

nanoMATERIALS SeqQuest DFT

04 Feb 2008 | Tools | Contributor(s): Ravi Pramod Kumar Vedula, Greg Bechtol, Benjamin P Haley, Alejandro Strachan

DFT calculations of materials

http://nanohub.org/resources/nmst_dft

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.

http://nanohub.org/resources/tddft

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

http://nanohub.org/resources/siesta

ABINIT

13 May 2004 | Tools | 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

http://nanohub.org/resources/ABINIT

Matdcal

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

Non-equilibrium Green's Function Density Functional Theory Simulator

http://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

http://nanohub.org/resources/ucb_compnano