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Tags: DFT

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  1. Katarina Danilo Batalovic

    https://nanohub.org/members/121037

  2. MSE 498 Lesson 6: DFT

    17 Mar 2015 | Online Presentations | 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...

    https://nanohub.org/resources/22061

  3. MSE 498 Lesson 7: DFT

    17 Mar 2015 | Online Presentations | 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...

    https://nanohub.org/resources/22063

  4. MSE 498 Lesson 8: DFT

    17 Mar 2015 | Online Presentations | 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...

    https://nanohub.org/resources/22065

  5. MSE 498 Lesson 9: DFT

    17 Mar 2015 | Online Presentations | 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...

    https://nanohub.org/resources/22067

  6. Permission denied message when running single oxygen atom

    Closed | Responses: 0

    I'm attempting to run the single oxygen atom from HW 1.3 in the Atoms to Materials course.  There appears to be a file permission problem when copying a file.   

    I...

    https://nanohub.org/answers/question/1405

  7. IMA 2013 UQ: DFT-based Thermal Properties: Three Levels of Error Management

    02 Apr 2014 | Online Presentations | Contributor(s): Kurt Lejaeghere

    It is often computationally expensive to predict finite-temperature properties of a crystal from density-functional theory (DFT). The temperature-dependent thermal expansion coefficient α, for...

    https://nanohub.org/resources/20311

  8. Marco Marín Suárez

    https://nanohub.org/members/98339

  9. Majid Mortazavi

    https://nanohub.org/members/89172

  10. Salman Arham

    https://nanohub.org/members/84904

  11. 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...

    https://nanohub.org/members/81944

  12. Joshua Obodo

    https://nanohub.org/members/79273

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

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

    Outline: Electronic bandstructure lab Basic Principles Input Interface Exemplary Outputs Density functional theory (DFT) DFT in Quantum ESPRESSO

    https://nanohub.org/resources/17307

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

    19 Feb 2013 | Papers | 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...

    https://nanohub.org/resources/16903

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

    20 Nov 2012 | Online Presentations | 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...

    https://nanohub.org/resources/15919

  16. Tight Binding Parameters by DFT mapping

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

    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...

    https://nanohub.org/resources/15173

  17. Jacek Piechota

    This story will be completed later on

    https://nanohub.org/members/69372

  18. Yao Li

    applied physics, material simulation

    https://nanohub.org/members/69367

  19. Roman Nazarov

    https://nanohub.org/members/69136

  20. Nicolas Torres

    https://nanohub.org/members/68656

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