Tags: DFT

Tools (1-6 of 6)

  1. Computational Catalysis with DFT

    01 Aug 2018 | Contributor(s):: Kevin Greenman, Peilin Liao

    DFT tool for studying heterogeneous catalysis

  2. High Pressure DFT Data

    20 Feb 2018 | Contributor(s):: Austin Zadoks, Sam Reeve, Karthik Guda Vishnu, Alejandro Strachan

    Query and retrieve elastic constants and phase stability data from high-pressure DFT calculations

  3. DFT Material Properties Simulator

    21 Jul 2015 | | Contributor(s):: Gustavo Javier, Usama Kamran, David M Guzman, Alejandro Strachan, Peilin Liao

    Compute electronic and mechanical properties of materials from DFT calculations with 1-Click

  4. Berkeley GW

    27 Sep 2009 | | Contributor(s):: Alexander S McLeod, Peter Doak, Sahar Sharifzadeh, Jeffrey B. Neaton

    This is an educational tool that illustrates the calculation of the electronic structure of materials using many-body perturbation theory within the GW approximation

  5. 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

  6. nanoMATERIALS SeqQuest DFT

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

    DFT calculations of materials