Tags: density functional theory

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

    18 Jan 2011 |

    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.

  2. Additional Tutorials on Selected Topics in Nanotechnology

    29 Mar 2011 | | 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.

  3. Alexander S McLeod

    A graduate from the Physics and Astrophysics programs at the University of California, Berkeley, I first began working in materials research and computational physics in the summer of 2008 as an...

    http://nanohub.org/members/28542

  4. Ali Muhammad Malik

    http://nanohub.org/members/195904

  5. André Schleife

    Ph.D.: 2010, Friedrich-Schiller-University, Jena, Germany;Postdoc: 2011-2013, Lawrence Livermore National Lab;since 2013, Blue Waters Assistant Professor, MatSE@UIUC

    http://nanohub.org/members/101180

  6. Badel Hyder

    http://nanohub.org/members/80130

  7. Bryan M. Wong

    Prof. Bryan M. Wong is an assistant professor in the Department of Chemical & Environmental Engineering and Materials Science & Engineering Program at UC Riverside. He is listed in the Reviews in...

    http://nanohub.org/members/83576

  8. 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...

    http://nanohub.org/members/56465

  9. Chandra Veer Singh

    http://nanohub.org/members/56131

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

    08 Mar 2012 | | 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 incorporation and solution energies of solid and gaseous fission products at the anion and cation vacancy...

  11. Computational Nanoscience, Lecture 17: Tight-Binding, and Moving Towards Density Functional Theory

    21 Mar 2008 | | Contributor(s):: Elif Ertekin, Jeffrey C Grossman

    The purpose of this lecture is to illustrate the application of the Tight-Binding method to a simple system and then to introduce the concept of Density Functional Theory. The motivation to mapping from a wavefunction to a density-based description of atomic systems is provided, and the...

  12. Computational Nanoscience, Lecture 18: Density Functional Theory and some Solid Modeling

    21 Mar 2008 | | Contributor(s):: Elif Ertekin, Jeffrey C Grossman

    We continue our discussion of Density Functional Theory, and describe the most-often used approaches to describing the exchange-correlation in the system (LDA, GGA, and hybrid functionals). We discuss as well the strengths and weaknesses of the LDA and present some examples of its use. Finally,...

  13. D Ray Johnson

    Retired from ORNL Materials Science and Technology Division after 37 years.

    http://nanohub.org/members/54782

  14. Darwin Barayang Putungan

    http://nanohub.org/members/43753

  15. Density Functional Theory: A great physics success story

    23 Feb 2012 | | 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 theory is and describe some problems of current interest.

  16. DFT calculations with Quantum ESPRESSO

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

    DFT calculations of molecules and solids

  17. 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...

    http://nanohub.org/members/95448

  18. Energies and Lifetimes with Complex-Scaling

    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. First Principles Non-Equilibrium Green's Function Modeling of Vacum and Oxide Barrier Tunneling

    01 Dec 2008 | | Contributor(s):: Kirk H. Bevan

    Vacuum and oxide barrier electron tunneling phenomena have been studied at length for several decades. Yet with electron device barrier widths now commonly measured in atomic units, complex quantum mechanical phenomena such as wavefunction coupling, surface states, and interface bonds have begun...

  20. From density functional theory to defect level in silicon: Does the “band gap problem” matter?

    01 Oct 2008 | | Contributor(s):: Peter A. Schultz

    Modeling the electrical effects of radiation damage in semiconductor devices requires a detailed description of the properties of point defects generated during and subsequent to irradiation. Such modeling requires physical parameters, such as defect electronic levels, to describe carrier...