Tags: density functional theory

Tools (1-9 of 9)

  1. DFT calculations with Quantum ESPRESSO

    07 Jul 2010 | | 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

    02 Apr 2012 | | 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. High Throughput DFT Calculation Resources

    16 Jun 2017 | | 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

  4. Matdcal

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

    Non-equilibrium Green's Function Density Functional Theory Simulator

  5. MIT Atomic-Scale Modeling Toolkit

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

    Tools for Atomic-Scale Modeling

  6. Molecular Exploration Tool

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

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

  7. nanoMATERIALS SeqQuest DFT

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

    DFT calculations of materials

  8. SIESTA

    05 Mar 2008 | | 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

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

    24 Jul 2009 | | Contributor(s):: Marcela Meza, Daniel Lee Whitenack, Adam Wasserman

    Simulate the behavior of a hydrogen molecule when illuminated by an intense laser field.