Tags: density functional theory (DFT)

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  1. 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

  2. Akshat Saraf

    Chemistry PhD Student at Georg August Universität GöttingenUsing computational chemistry to better inform electrochemical experiments

    https://nanohub.org/members/190860

  3. shigueru emilio nagata

    I’m MSc. Physics from National University of Engineering. I’m a researcher in materials science. I research mechanical properties and electronic structure with density functional theory and...

    https://nanohub.org/members/188255

  4. S. Vahid Hosseini

    I was born Iran on 25 October 1989. I started my BC on PNUM university, than I was accepted in Fedowsi University of Mashhad. I did DFT calculation on Hydrogen storage of carbon nanotubes. in...

    https://nanohub.org/members/187235

  5. Dibya Prakash Rai

    https://nanohub.org/members/187116

  6. 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

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

  8. Using DFT to Simulate the Band Structure and Density of States of Crystalline Materials

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

    In this activity, DFT is used to simulate the band structure and density of states of several crystalline semiconductors.  Users are instructed in how to use the Bilbao Crystallographic Server to select a path through the Brillouin zone for each structure. This activity is adapted from an...

  9. Computer Modeling Module: Chemical Reaction Simulation using SIESTA

    22 Aug 2017 | | Contributor(s):: Lan Li

    This activity guides students through a module using the SIESTA DFT tool that is housed within the MIT Atomic Scale Modeling Toolkit on nanoHUB. Instructional videos, background reading, reminders and the assignment are included. Learning outcomes: Get familiar with SIESTA tool and activation...

  10. Sumudu Tennakoon

    https://nanohub.org/members/172279

  11. Dedy Farhamsa

    https://nanohub.org/members/170299

  12. Muhammad Ihsan Ul Haq

    https://nanohub.org/members/162682

  13. DFT

    13 Jan 2017 |

  14. Avishai Barnoy

    https://nanohub.org/members/161821

  15. 2016 IMECE Tutorials on Phonon Transport Modeling

    16 Dec 2016 | | Contributor(s):: Alan McGaughey, Xiulin Ruan

    Advances in theoretical methodologies and computational power in the last fifteen years have enabled the prediction of phonon properties with high resolution and fidelity. Notably, the use of molecular dynamics simulations, lattice dynamics calculations, density functional theory calculations,...

  16. Fundamentals of Phonon Transport Modeling L4: Anharmonic Lattice dynamics, First Principles

    03 Jan 2017 | | Contributor(s):: Alan McGaughey, Xiulin Ruan

    Part of the 2016 IMECE Tutorial: Fundamentals of Phonon Transport Modeling: Formulation, Implementation, and Applications.

  17. Machine learned approximations to Density Functional Theory Hamiltonians - Towards High-Throughput Screening of Electronic Structure and Transport in Materials

    05 Dec 2016 | | Contributor(s):: Ganesh Krishna Hegde

    We present results from our recent work on direct machine learning of DFT Hamiltonians. We show that approximating DFT Hamiltonians accurately by direct learning is feasible and compare them to existing semi-empirical approaches to the problem. The technique we have proposed requires little...

  18. Carlos Rodolfo B. Lopes Souza

    https://nanohub.org/members/160119

  19. OQMD: The Open Quantum Materials Database

    Collections | 03 Nov 2016 | Posted by Tanya Faltens

    https://nanohub.org/groups/materials/collections/materials-science-data

  20. GGA-PBE Prediction of TiC Bulk Modulus

    Collections | 31 Oct 2016 | Posted by David M Guzman

    https://nanohub.org/groups/materials/collections/saved-materials-science-runs