Tags: density functional theory (DFT)

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  1. Ali Muhammad Malik

    https://nanohub.org/members/195904

  2. Ali Nematollahi

    https://nanohub.org/members/54654

  3. Amr Usama Mahmaoud

    https://nanohub.org/members/146942

  4. André Schleife

    André Schleife is a Blue Waters Associate Professor in Materials Science and Engineering. He obtained his Diploma and Ph.D. at Friedrich-Schiller-University in Jena, Germany for theoretical and...

    https://nanohub.org/members/101180

  5. Ankush Bharti

    https://nanohub.org/members/199269

  6. Anoop A Nair

    I'm an integrated masters student in physics at the Indian Institute of Science Education and Research -Thiruvananthapuram

    https://nanohub.org/members/328484

  7. anupam ghosh

    M.Sc. Physics (2007), 1 year experience in neuroscience (2008-09), 1.5 yrs experience in synthesis and characterization of Nickel nano-wires (2010-11), 1 year experience in simulation of scattering...

    https://nanohub.org/members/81944

  8. Atomistic Modeling: Past, Present, and Future, MGI, ICME, etc.

    03 Nov 2015 | | Contributor(s):: Paul Saxe

    I will present a perspective on atomistic modeling — tools using quantum methods such as DFT, as well as molecular dynamics and Monte Carlo methods based on forcefields — over the past 30 years or so. While we are all caught up in the present, it is important to remember and realize...

  9. Avishai Barnoy

    https://nanohub.org/members/161821

  10. Badel Hyder

    https://nanohub.org/members/80130

  11. Bakhtiyor Rasulev

    https://nanohub.org/members/305866

  12. BCC or FCC lengths are not equal

    Q&A|Closed | Responses: 3

    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...

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

  13. Benjamin Thomas Stegman

    https://nanohub.org/members/153495

  14. 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

  15. Bhupesh Bishnoi

    https://www.iitk.ac.in/new/bhupesh-bishnoi

    https://nanohub.org/members/62512

  16. 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

  17. Bryan M. Wong

    Prof. Bryan M. Wong is a full professor in the Materials Science & Engineering Program and a Cooperating Faculty Member in the Department of Chemistry, Department of Physics & Astronomy, and...

    https://nanohub.org/members/83576

  18. Buddy Damm

    I am interested in applying computational materials science tools to practicle issues in ferrous metallurgy in order to advance our understanding and applications of steels. My educational...

    https://nanohub.org/members/56465

  19. Cai Daniel

    https://nanohub.org/members/369066

  20. Carlos Rodolfo B. Lopes Souza

    https://nanohub.org/members/160119