Tags: density functional theory

Tools (1-8 of 8)

  1. Molecular Exploration Tool

    01 Aug 2014 | Tools | Contributor(s): Xueying Wang, nicolas onofrio, Alejandro Strachan, David M Guzman

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

    http://nanohub.org/resources/molexpl

  2. 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.

    http://nanohub.org/resources/cscale

  3. 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

  4. 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

  5. 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

  6. 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

  7. Matdcal

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

    Non-equilibrium Green's Function Density Functional Theory Simulator

    http://nanohub.org/resources/Matdcal

  8. 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