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Tags: DFT

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  1. 2010 NCN@Purdue Summer School: Electronics from the Bottom Up

    18 Jan 2011 | Workshops

    Electronics from the Bottom Up seeks to bring a new perspective to electronic devices – one that is designed to help realize the opportunities that nanotechnology presents.

    http://nanohub.org/resources/8878

  2. 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

  3. Additional Tutorials on Selected Topics in Nanotechnology

    29 Mar 2011 | Workshops | Contributor(s): Gerhard Klimeck, Umesh V. Waghmare, Timothy S Fisher, N. S. Vidhyadhiraja

    Select tutorials in nanotechnology, a part of the 2010 NCN@Purdue Summer School: Electronics from the Bottom Up.

    http://nanohub.org/resources/11041

  4. Ali Nematollahi

    http://nanohub.org/members/54654

  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. Berkeley GW

    27 Sep 2009 | Tools | 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

    http://nanohub.org/resources/berkeleygw

  7. Christopher J O'Brien

    http://nanohub.org/members/68452

  8. 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

  9. 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

  10. DFT calculations with Quantum ESPRESSO

    07 Jul 2010 | Tools | Contributor(s): Janam Jhaveri, Ravi Pramod Kumar Vedula, Alejandro Strachan, Benjamin P Haley

    DFT calculations of molecules and solids

    http://nanohub.org/resources/dftqe

  11. 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

  12. Goranka Bilalbegovic

    http://nanohub.org/members/45672

  13. 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

  14. Jacek Piechota

    This story will be completed later on

    http://nanohub.org/members/69372

  15. Joshua Obodo

    http://nanohub.org/members/79273

  16. Joshua Wood

    http://nanohub.org/members/33112

  17. 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

  18. Majid Mortazavi

    http://nanohub.org/members/89172

  19. MCW07 Exploring Trends in Conductance for Well-Defined Single Molecule Circuits

    04 Apr 2009 | Online Presentations | Contributor(s): Mark S Hybertsen

    In our recent research, we have been able to measure and characterize the impact of intrinsic molecular properties on the conductance of single molecule circuits formed with amine-gold linkages....

    http://nanohub.org/resources/3077

  20. Muhammad Usman

    Muhammad Usman was graduated from the Electrical & Computer Engineering Department of Purdue University in August 2010. His PhD thesis was theoretical modelling and simulations of InGaAs/GaAs...

    http://nanohub.org/members/9702

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