Description

Tools (1-10 of 10)

1. Elastic Constants with DFT

   22 Mar 2024 | Contributor(s):: Robert Joseph Appleton, Chukwuma Ezenwata, Kat Nykiel, Ching-Chien Chen, Saswat Mishra, Alejandro Strachan

   Using quantum espresso to compute the stresses associated with different strain states and fitting the elastic tensor.

2. Cell Relax DFT

   10 Nov 2022 | Contributor(s):: Robert Joseph Appleton, Saswat Mishra, Kat Nykiel, Jason Wilkening, David Enrique Farache, Victoria Anne Tucker, Ching-Chien Chen, Chukwuma Ezenwata, Piyush Pathak, Alejandro Strachan

   Cell relax dft with quantum espresso

3. MIT Atomic-Scale Modeling Toolkit

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

   Tools for Atomic-Scale Modeling

4. Computational Catalysis with DFT

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

   DFT tool for studying heterogeneous catalysis

5. Optimized Workflow for Electronic and Thermoelectric Properties

   0.0 out of 5 stars 

   Tools | 14 Aug 2017 | Contributor(s):: Gustavo Javier, Austin Zadoks, David M Guzman, Alejandro Strachan

   Uses Density Functional Theory (DFT) to extract electronic properties of materials and connects to the nanoHUB tool Landauer Transport Properties (LanTraP) for thermoelectric calculations.

6. High Throughput DFT Calculation Resources

   0.0 out of 5 stars 

   Tools | 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

7. DFT Material Properties Simulator

   2.5 out of 5 stars 

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

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

8. Berkeley GW

   5.0 out of 5 stars 

   Tools | 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

9. DFT calculations with Quantum ESPRESSO

   0.0 out of 5 stars 

   Tools | 07 Jul 2010 | Contributor(s):: Janam Jhaveri, Ravi Pramod Kumar Vedula, Alejandro Strachan, Benjamin P Haley

   DFT calculations of molecules and solids

10. StrainBands

    5.0 out of 5 stars 

    Tools | 15 Jun 2007 | Contributor(s):: Joe Ringgenberg, Joydeep Bhattacharjee, Jeffrey B. Neaton, Jeffrey C Grossman, Eric Schwegler

    Explore the influence of strain on first-principles bandstructures of semiconductors.