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All Categories (21-34 of 34)

1. irreducible raman tensors

   Q&A|Closed | Responses: 3

   Hi everyone,

    

   I have carried on a Raman calculation on some wurzite structure and I was able to predict all the physical paramaters ( phonon frequencies, dielctric...

   https://nanohub.org/answers/question/2019

2. irreducible raman tensors

   Q&A|Closed | Responses: 1

   Hi everyone,

    

   I have carried on a Raman calculation on some wurzite structure and I was able to predict all the physical paramaters ( phonon frequencies, dielctric...

   https://nanohub.org/answers/question/2018

3. High Throughput DFT Calculation Resources

   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

4. Using DFT to Predict the Equilibrium Lattice Parameter and Bulk Modulus of Crystalline Materials

   Teaching Materials | 22 Aug 2017 | Contributor(s):: André Schleife, Materials Science and Engineering at Illinois

   This activity guides users through the use of DFT calculations with Quantum ESPRESSO in nanoHUB to calculate the total energy of a crystal structure.  By varying the volume of the structure, and calculating the associated energies, the equilibirum structure can be found.  Users are...

5. DFT Material Properties Simulator

   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

6. MSE 498 Lesson 7: DFT

   Online Presentations | 16 Mar 2015 | Contributor(s):: Andrew Ferguson

   This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation (e.g., VASP), molecular simulation (e.g., GROMACS), phase diagram modeling (e.g., Thermo-Calc), finite...

7. MSE 498 Lesson 8: DFT

   Online Presentations | 16 Mar 2015 | Contributor(s):: Andrew Ferguson

   This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation (e.g., VASP), molecular simulation (e.g., GROMACS), phase diagram modeling (e.g., Thermo-Calc), finite...

8. Why are there only three components in the stress tensor?

   Q&A|Closed | Responses: 1

   I try to simulation nickel under stress by changing the input cell geometry. However, in the data section of the final result, under “—- Final stress —-”, there are only...

   https://nanohub.org/answers/question/1357

9. ECE 595E Lecture 24: Electronic Bandstructure Simulation Tools

   Online Presentations | 19 Mar 2013 | Contributor(s):: Peter Bermel

   Outline:Electronic bandstructure labBasic PrinciplesInput InterfaceExemplary OutputsDensity functional theory (DFT)DFT in Quantum ESPRESSO 

10. Berkeley GW

    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

11. DFT calculations with Quantum ESPRESSO

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

    DFT calculations of molecules and solids

12. StrainBands

    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.

13. 

    Davide Ceresoli

    '''Working experience'''- Nov 2011 – current Researcher, CNR-ISTM, Milano, Italy- Jul 2010 – Sep 2011 Senior Research Fellow, MML, Oxford University- May 2008 – Jun 2010 Senior Research Fellow,...

    https://nanohub.org/members/20978

14. ICMEd Summer School 2024

    Groups

    https://nanohub.org/groups/icmed_2024