Tags: density functional theory (DFT)

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  1. Roberto de Avillez

    https://nanohub.org/members/99186

  2. Marco Marín Suárez

    https://nanohub.org/members/98339

  3. BENLALA Slimane

    https://nanohub.org/members/97097

  4. DrMohan L Verma

    I want to learn ner tools for material characterization. Specially theoretical tools related to computational nanoscience. Solid state battery and other electrochemical device based materials are...

    https://nanohub.org/members/95448

  5. Kapil Adhikari

    https://nanohub.org/members/91449

  6. rajesh prasanth

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  7. Majid Mortazavi

    https://nanohub.org/members/89172

  8. Salman Arham

    https://nanohub.org/members/84904

  9. 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

  10. 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

  11. YI ZHANG

    https://nanohub.org/members/81272

  12. Badel Hyder

    https://nanohub.org/members/80130

  13. Joshua Obodo

    https://nanohub.org/members/79273

  14. 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 

  15. Optical Absorption in B13 Cluster: A Time-dependent Density Functional Approach

    Papers | 19 Feb 2013 | Contributor(s):: Ravindra L Shinde, Meenakshi Tayade

    The linear optical absorption spectra of three isomers of planar boron cluster B13 are calculated using time dependent spin-polarized density functional approach. The geometries of these cluster are optimized at the B3LYP/6-311+G* level of theory. Even though the isomers are almost degenerate,...

  16. Lan Li

    https://nanohub.org/members/73951

  17. [Illinois] CSE Seminar Series: Advances in First-principles Computational Materials Science

    Online Presentations | 20 Nov 2012 | Contributor(s):: Elif Ertekin

    Title: Advances in first-principles computational materials science Subtitle: Things we can calculate now, that we couldn't when I was in grad school. The capability to rationally design new materials with tailored properties and functionality on a computer remains a grand challenge whose...

  18. Energies and Lifetimes with Complex-Scaling

    Tools | 02 Apr 2012 | Contributor(s):: Daniel Lee Whitenack, Adam Wasserman

    Calculate the resonance energies and lifetimes of a user-defined potential with a uniform complex-scaling transformation.

  19. Tight Binding Parameters by DFT mapping

    Presentation Materials | 12 Sep 2012 | Contributor(s):: Yaohua Tan, Michael Povolotskyi, Tillmann Christoph Kubis, Yu He, Zhengping Jiang, Timothy Boykin, Gerhard Klimeck

    The Empirical Tight Binding(ETB) method is widely used in atomistic device simulations. The reliability of such simulations depends very strongly on the choice of basis sets and the ETB parameters. The traditional way of obtaining the ETB parameters is by fitting to experiment data,or critical...

  20. Hemanadhan Myneni

    https://nanohub.org/members/69465