Tags: density functional theory (DFT)

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

    Online Presentations | 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...

  2. Density Functional Theory: A great physics success story

    Online Presentations | 01 Mar 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.

  3. Christian Emanuelsson

    https://nanohub.org/members/63662

  4. Rajiv Prinja

    I am pursuing PhD at University of Toronto in the department of Electrical and Computer Engineering. Before that I worked in semiconductor industry for 10+ years in USA. My field of research is...

    https://nanohub.org/members/62638

  5. Bhupesh Bishnoi

    https://www.iitk.ac.in/new/bhupesh-bishnoi

    https://nanohub.org/members/62512

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

    Online Presentations | 03 Nov 2011 | 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 Density Functional Theory and numerical approximations used in computer simulations.

  7. Yunkun XIE

    https://nanohub.org/members/59412

  8. Wei Shen

    https://nanohub.org/members/59054

  9. Learning Module: Bonding and Band Structure in Silicon

    Wiki

    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 the...

    https://nanohub.org/wiki/LearningModuleSiliconBandstructureDFT

  10. 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...

    https://nanohub.org/members/56465

  11. Chandra Veer Singh

    https://nanohub.org/members/56131

  12. Sandra Kurko

    https://nanohub.org/members/56050

  13. William Ernesto Abarca

    Physics student at University of El Salvador, member of Prof. Dr. Carlos Rudamas Research Group focused in Optical Spectroscopy Applications. Working on theoretical calculations of molecules

    https://nanohub.org/members/56040

  14. D Ray Johnson

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

    https://nanohub.org/members/54782

  15. Shashank Shekhar Harivyasi

    https://nanohub.org/members/54665

  16. Ali Nematollahi

    https://nanohub.org/members/54654

  17. Additional Tutorials on Selected Topics in Nanotechnology

    Workshops | 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.

  18. Stefan Bringuier

    Researcher in materials science

    https://nanohub.org/members/53015

  19. OPV: Time Domain Ab Initio Studies of Organic-Inorganic Composites for Solar Cells

    Online Presentations | 31 Jan 2011 | Contributor(s):: Oleg Prezhdo

    This presentation was part of the "Organic Photovoltaics: Experiment and Theory" workshop at the 2010 Users' Meeting of the Molecular Foundry and the National Center for Electron Microscopy, both DOE-funded Research Centers at Lawrence Berkeley National Laboratory.

  20. OPV: First Principles Studies of the Electronic Structure of Organic Solids and Interfaces

    Online Presentations | 31 Jan 2011 | Contributor(s):: Sahar Sharifzadeh

    This presentation was part of the "Organic Photovoltaics: Experiment and Theory" workshop at the 2010 Users' Meeting of the Molecular Foundry and the National Center for Electron Microscopy, both DOE-funded Research Centers at Lawrence Berkeley National Laboratory.