Tags: computational materials

All Categories (21-38 of 38)

  1. Computational Nanoscience, Lecture 9: Hard-Sphere Monte Carlo In-Class Simulation

    20 Feb 2008 | Teaching Materials | Contributor(s): Elif Ertekin, Jeffrey C Grossman

    In this lecture we carry out simulations in-class, with guidance from the instructors. We use the HSMC tool (within the nanoHUB simulation toolkit for this course). The hard sphere system is one...


  2. Computational Nanoscience, Pop-Quiz

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

    This quiz summarizes the most important concepts which have covered in class so far related to Molecular Dynamics, Classical Monte Carlo Methods, and Quantum Mechanical Methods.University of...


  3. Computational Nanoscience, Pop-Quiz Solutions

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

    The solutions to the pop-quiz are given in this handout.University of California, Berkeley


  4. Computer in Science Engineering: featuring nanoHUB.org

    22 Apr 2010 | Papers

    The current issue of Computing in Science and Engineering focuses on cyber-enabled nanotechnology, and nanoHUB.org is featured extensively throughout.


  5. D Ray Johnson

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


  6. Dynamics on the Nanoscale: Time-domain ab initio studies of quantum dots, carbon nanotubes and molecule-semiconductor interfaces

    01 Feb 2008 | Online Presentations | Contributor(s): Oleg Prezhdo

    Device miniaturization requires an understanding of the dynamical response of materials on the nanometer scale. A great deal of experimental and theoretical work has been devoted to characterizing...


  7. ECE 595E Numerical Simulations for Energy Applications

    17 Jan 2013 | Courses | Contributor(s): Peter Bermel


  8. Excellence in Computer Simulation

    19 Dec 2007 | Workshops | Contributor(s): Mark Lundstrom, Jeffrey B. Neaton, Jeffrey C Grossman

    Computational science is frequently labeled as a third branch of science - equal in standing with theory and experiment, and computational engineering is now an essential component of technology...


  9. Goranka Bilalbegovic


  10. MIT Atomic Scale Modeling Toolkit

    24 Jan 2008 | Tools | Contributor(s): daniel richards, Elif Ertekin, Jeffrey C Grossman, David Strubbe, Justin Riley

    Tools for Atomic Scale Modeling


  11. NCN, nanoHUB, HUBzero: cyberinfrastructure for nanotechnology

    10 Feb 2011 | Online Presentations | Contributor(s): Mark Lundstrom

    Presentation made at the Workshop to Develop the Global Nanotechnology Network, Grenoble, France.


  12. Northwestern University Initiative for Teaching Nanoscience

    20 Aug 2008 | Tools | Contributor(s): Baudilio Tejerina

    This package allows users to study and analyze of molecular properties using various electronic structure methods.


  13. Purdue School on High Performance and Parallel Computing

    24 Nov 2008 | Workshops | Contributor(s): Alejandro Strachan, Faisal Saied

    The goal of this workshop is to provide training in the area of high performance scientific computing for graduate students and researchers interested in scientific computing. The School will...


  14. Session 4: Discussion

    20 Dec 2007 | Online Presentations

    Discussion led by Mark Allendorf, Sandia National Laboratory.


  15. Thermoelectric Power Factor Calculator for Nanocrystalline Composites

    21 Oct 2008 | Tools | Contributor(s): Terence Musho, Greg Walker

    Quantum Simulation of the Seebeck Coefficient and Electrical Conductivity in a 2D Nanocrystalline Composite Structure using Non-Equilibrium Green's Functions


  16. UV/Vis Spectra simulator

    15 Apr 2008 | Tools | Contributor(s): Baudilio Tejerina

    This tool computes molecular electronic spectra.


  17. Virtual Kinetics of Materials Laboratory : Spinodal Decomposition

    15 Aug 2008 | Tools | Contributor(s): Michael Waters, Alex Bartol, R. Edwin García

    Applies the Classic Cahn-Hilliard Equation to Simulate the Chemical Segregation of Two Phases (2D)


  18. Virtual Kinetics of Materials Laboratory: Spinodal Decomposition 3D

    15 Aug 2008 | Tools | Contributor(s): Michael Waters, R. Edwin García, Alex Bartol

    Simulates the Time-Dependent Segregation of Two Chemical Components