Tags: density functional theory

Tools (1-9 of 9)

  1. High Throughput DFT Calculation Resources

    20 Oct 2017 | Tools | Contributor(s): Austin Jacob Zadoks, Karthik Guda Vishnu, Sam Reeve, David M Guzman, Alejandro Strachan

    Python functions / libraries / other resources useful for running High Throughput (query-based) DFT calculations on nanoHUB

    http://nanohub.org/resources/htdft

  2. 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.

    http://nanohub.org/resources/molexpl

  3. 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.

    http://nanohub.org/resources/cscale

  4. 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

    http://nanohub.org/resources/dftqe

  5. nanoMATERIALS SeqQuest DFT

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

    DFT calculations of materials

    http://nanohub.org/resources/nmst_dft

  6. 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.

    http://nanohub.org/resources/tddft

  7. SIESTA

    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

    http://nanohub.org/resources/siesta

  8. Matdcal

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

    Non-equilibrium Green's Function Density Functional Theory Simulator

    http://nanohub.org/resources/Matdcal

  9. 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

    http://nanohub.org/resources/ucb_compnano