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Tags: DFT

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  1. 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...

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

  2. 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...

    http://nanohub.org/resources/20311

  3. Majid Mortazavi

    http://nanohub.org/members/89172

  4. Salman Arham

    http://nanohub.org/members/84904

  5. 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...

    http://nanohub.org/members/81944

  6. Joshua Obodo

    http://nanohub.org/members/79273

  7. 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

    http://nanohub.org/resources/17307

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

    19 Feb 2013 | Publications | 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...

    http://nanohub.org/resources/16903

  9. [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...

    http://nanohub.org/resources/15919

  10. 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...

    http://nanohub.org/resources/15173

  11. Jacek Piechota

    This story will be completed later on

    http://nanohub.org/members/69372

  12. Yao Li

    applied physics, material simulation

    http://nanohub.org/members/69367

  13. Roman Nazarov

    http://nanohub.org/members/69136

  14. Christopher J O'Brien

    http://nanohub.org/members/68452

  15. Computational Investigation of Point Defect Formation and Migration in Nuclear Fuels

    08 Mar 2012 | Online Presentations | Contributor(s): Susan Sinnott

    The stabilities of selected fission products are investigated as a function of stoichiometry in uranium oxide. The approach is density functional theory (DFT) that is used to calculate the...

    http://nanohub.org/resources/13094

  16. Density Functional Theory: A great physics success story

    01 Mar 2012 | Online Presentations | Contributor(s): Kieron Burke

    Density functional theory began with the work of Thomas and Fermi, at about the same time as Schroedinger wrote his famous equation. I will explain in general terms what density functional...

    http://nanohub.org/resources/13253

  17. Tutorial 1: Atomistic Material Science - ab initio simulations of materials

    03 Nov 2011 | Online Presentations | Contributor(s): Alejandro Strachan

    This lecture introduces first principles electronic structure calculations of materials properties. It describes the approximations made to the many-body Schrodinger equation in Hartree Fock and...

    http://nanohub.org/resources/11917

  18. Yunkun XIE

    http://nanohub.org/members/59412

  19. Learning Module: Bonding and Band Structure in Silicon

    The main goal of this learning module is to help students learn about the correlation between atomic structure and electronic properties, and help them develop a more intuitive understanding of...

    http://nanohub.org/wiki/LearningModuleSiliconBandstructureDFT

  20. Ali Nematollahi

    http://nanohub.org/members/54654

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