Tags: density functional theory

Tools (1-8 of 8)

  1. DFT calculations with Quantum ESPRESSO

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

    DFT calculations of molecules and solids


  2. Energies and Lifetimes with Complex-Scaling

    25 Oct 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.


  3. Matdcal

    05 May 2008 | Tools | Contributor(s): Kirk H. Bevan

    Non-equilibrium Green's Function Density Functional Theory Simulator


  4. MIT Atomic Scale Modeling Toolkit

    24 Jan 2008 | Tools | Contributor(s): daniel richards, Elif Ertekin, Jeffrey C Grossman, David Strubbe, Justin Riley

    Tools for Atomic Scale Modeling


  5. Molecular Exploration Tool

    10 Dec 2015 | Tools | Contributor(s): Xueying Wang, nicolas onofrio, Alejandro Strachan, David M Guzman

    The tool can display the molecule structures and run Lammps simulations.


  6. nanoMATERIALS SeqQuest DFT

    01 Feb 2010 | Tools | Contributor(s): Ravi Pramod Kumar Vedula, Greg Bechtol, Benjamin P Haley, Alejandro Strachan

    DFT calculations of materials



    15 Jun 2009 | 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


  8. Small Molecules in Intense Lasers via Time-Dependent Density Functional Theory

    27 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.