Tags: density functional theory (DFT)

All Categories (1-20 of 137)

  1. BCC or FCC lengths are not equal

    Closed | Responses: 0

    Hello,

    While generating FCC or BCC SQS structure the lattice parameter are not exactly equal why is that? For Cubic systems, it should be equal?
    I went through your code...

    http://nanohub.org/answers/question/2216

  2. Yang Hu

    http://nanohub.org/members/260238

  3. Binding and electronic structure of Si with density functional theory

    12 Jul 2019 | Contributor(s):: David M Guzman, Alejandro Strachan

    In this tutorial you will use density functional theory to explore:Binding energy of crystalline siliconElectronic structure, development of its band structureExplore the development of the bandgap

  4. Suprit Chaudhari

    I am a final year undergraduate student of Engineering Physics at the Indian Institute of Technology (IIT), Guwahati. I am interested in Nanotechnology and machine learning.

    http://nanohub.org/members/224852

  5. 3 min. Research Talk: Computational Catalysis - Creating a User-Friendly Tool for Research and Education

    31 Jan 2019 | | Contributor(s):: Kevin Greenman

    Heterogeneous catalysis is used in a significant portion of production processes in the industrialized world, which makes maximizing the efficiency of catalysts a high priority. However, the immense number of candidates for new catalysts precludes the possibility of testing all of them by...

  6. Ranit Roy

    http://nanohub.org/members/217984

  7. DFT-LDA Helium

    06 Dec 2018 | | Contributor(s):: Dongsheng Wen, Alejandro Strachan

    Calculate ground state energy of Helium atom with DFT.

  8. Electronic Structure and Transport Properties of Graphene on Hexagonal Boron Nitride

    06 Dec 2018 | | Contributor(s):: Shukai Yao, Luis Regalado Bermejo, Alejandro Strachan

      Graphene is a zero-bandgap conductor with high carrier mobility. It is desired to search for an opening of band structure of graphene such that this kind of material can be applied in electronic devices. Depositing hexagonal Boron Nitride (h-BN) opens a bandgap in the band structure of...

  9. DFT Study of Anisotropic Elastic Property of LiCoO2 During Lithium Intercalation and Deintercalation Process

    06 Dec 2018 | | Contributor(s):: Lingbin Meng, Alejandro Strachan

    Lithium cobalt oxide (LiCoO2) is a popular cathode material of lithium-ion batteries due to its excellent electrochemical properties. In this study, the anisotropic elastic property of LiCoO2 has been studied by comparing the ratio of C11 and C33 between LiCoO2 and CoO2. As a result, the...

  10. Peter Koval

    http://nanohub.org/members/215617

  11. Ruqian Wu

    http://nanohub.org/members/212824

  12. Ionization Potential of Small Molecules Using DFT

    27 Aug 2018 | | Contributor(s):: Alejandro Strachan

    Use DFT simulations to explore the ionization potential (energy required to remove an electron) in atoms and small molecules. Disclaimer: While very powerful, DFT makes well known approximations and the results obtained in this module are approximate. 

  13. Computational Catalysis with Density Functional Theory

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

    Heterogeneous catalysis is used in a significant portion of production processes in the industrialized world, which makes maximizing the efficiency of catalysts a high priority. However, the immense number of candidates for new catalysts precludes the possibility of testing all of them by...

  14. Computational Catalysis with DFT

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

    DFT tool for studying heterogeneous catalysis

  15. Ankush Bharti

    http://nanohub.org/members/199269

  16. Ali Muhammad Malik

    http://nanohub.org/members/195904

  17. 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

  18. 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...

    http://nanohub.org/members/187235

  19. Dibya Prakash Rai

    http://nanohub.org/members/187116

  20. 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