Tags: density functional theory (DFT)

Tools (1-16 of 16)

  1. ab initio simulations with ORCA

    28 Jul 2015 | | Contributor(s):: nicolas onofrio, Alejandro Strachan

    ab initio and density functional theory calculations dedicated to molecular systems

  2. ABINIT

    13 May 2004 | | Contributor(s):: Amritanshu Palaria, Xufeng Wang, Benjamin P Haley, Matteo Mannino, Gerhard Klimeck

    Run the community code ABINIT for electronic structure calculations under density functional theory through a convenient graphical user interface

  3. 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

  4. Computational Catalysis with DFT

    07 May 2018 | | Contributor(s):: Kevin Greenman, Peilin Liao

    DFT tool for studying heterogeneous catalysis

  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. 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

  7. DFT-LDA Helium

    29 Nov 2018 | | Contributor(s):: Dongsheng Wen, Alejandro Strachan

    Calculate ground state energy of Helium atom with DFT.

  8. 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.

  9. High Pressure DFT Data

    12 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

  10. 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

  11. Matdcal

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

    Non-equilibrium Green's Function Density Functional Theory Simulator

  12. 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

  13. 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.

  14. nanoMATERIALS SeqQuest DFT

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

    DFT calculations of materials

  15. 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

  16. 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.