Tags: density functional theory (DFT)

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  1. ABINIT

    Tools | 13 May 2004 | Contributor(s):: Amritanshu Palaria, Xufeng Wang, Benjamin P Haley, Matteo Mannino, Gerhard Klimeck

    Run the community code ABINIT for electronic structure calculations under density functional theory through a convenient graphical user interface

  2. Computational Nanoscience, Lecture 28: Wish-List, Reactions, and X-Rays.

    5.0 out of 5 stars 

    Teaching Materials | 16 May 2008 | Contributor(s):: Jeffrey C Grossman, Elif Ertekin

    After a brief interlude for class feedback on the course content and suggestions for next semester, we turn to modeling chemical reactions. We describe chain-of-state methods such as the Nudged Elastic Band for determining energy barriers. The use of empirical, QM/MM methods are described. We...

  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...

    https://nanohub.org/members/28542

  4. Computational Nanoscience, Lecture 19: Band Structure and Some In-Class Simulation: DFT for Solids

    5.0 out of 5 stars 

    Teaching Materials | 30 Apr 2008 | Contributor(s):: Jeffrey C Grossman, Elif Ertekin

    In this class we briefly review band structures and then spend most of our class on in-class simulations. Here we use the DFT for molecules and solids (Siesta) course toolkit. We cover a variety of solids, optimizing structures, testing k-point convergence, computing cohesive energies, and...

  5. Matdcal

    0.0 out of 5 stars 

    Tools | 30 Jan 2008 | Contributor(s):: Kirk Bevan

    Non-equilibrium Green's Function Density Functional Theory Simulator

  6. Quang Nguyen

    https://nanohub.org/members/28087

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

    5.0 out of 5 stars 

    Teaching Materials | 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 necessary...

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

    5.0 out of 5 stars 

    Teaching Materials | 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, a...

  9. StrainBands

    5.0 out of 5 stars 

    Tools | 15 Jun 2007 | Contributor(s):: Joe Ringgenberg, Joydeep Bhattacharjee, Jeffrey B. Neaton, Jeffrey C Grossman, Eric Schwegler

    Explore the influence of strain on first-principles bandstructures of semiconductors.

  10. Dr. Ghous B Narejo

    PhD in Electrical Engineering from Michigan Tech University, USA in Dec 2010.

    https://nanohub.org/members/21454

  11. Davide Ceresoli

    '''Working experience'''- Nov 2011 – current Researcher, CNR-ISTM, Milano, Italy- Jul 2010 – Sep 2011 Senior Research Fellow, MML, Oxford University- May 2008 – Jun 2010 Senior Research Fellow,...

    https://nanohub.org/members/20978

  12. Vidur Vidur

    https://nanohub.org/members/20084

  13. CNTphonons

    4.0 out of 5 stars 

    Tools | 30 May 2006 | Contributor(s):: Marcelo Kuroda, Salvador Barraza-Lopez, J. P. Leburton

    Calculates the phonon band structure of carbon nanotubes using the force constant method.

  14. QC-Lab

    2.5 out of 5 stars 

    Tools | 14 Feb 2006 | Contributor(s):: Baudilio Tejerina

    Quantum Chemsitry Lab: Ab Initio and DFT molecular and electronic structure calculations of small molecules

  15. 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...

    https://nanohub.org/members/9702

  16. Atomistic view of materials

    Groups

    This group is for instructors and students of the Atomistic View of Materials Class.

    https://nanohub.org/groups/atoms2materials

  17. EPFL ME 624 - Materials at multiscales: theory, modeling & simulation

    Groups

    This group is for instructors and students of ME324 Materials at multiscales: theory, modeling & simulation offered in the Spring of 2016 at EPFL, Lausanne, Switzerland.

    https://nanohub.org/groups/me624epfl

  18. nanoHUB DFT Users' Group

    Groups

    https://nanohub.org/groups/dft_users

  19. nanoHUB-U: From Atoms to Materials: Predictive Theory and Simulations

    Courses|' 23 Jul 2013

    A five-week course on the basic physics that govern materials at atomic scales.

    https://nanohub.org/courses/FATM

  20. UF SSTP Computational materials

    Groups

    https://nanohub.org/groups/uf_sstp_computational_materials