Tags: computational materials

All Categories (1-20 of 38)

  1. ECE 595E Numerical Simulations for Energy Applications

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

    https://nanohub.org/resources/16570

  2. Application-driven Co-Design: Using Proxy Apps in the ASCR Materials Co-Design Center

    31 May 2012 | Online Presentations | Contributor(s): Jim Belak

    Computational materials science is performed with a suite of applications that span the quantum mechanics of interatomic bonding to the continuum mechanics of engineering problems and phenomenon...

    https://nanohub.org/resources/14149

  3. D Ray Johnson

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

    https://nanohub.org/members/54782

  4. 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.

    https://nanohub.org/resources/8996

  5. Goranka Bilalbegovic

    https://nanohub.org/members/45672

  6. 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.

    https://nanohub.org/resources/8881

  7. 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...

    https://nanohub.org/resources/5666

  8. 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

    https://nanohub.org/resources/nccpf

  9. 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.

    https://nanohub.org/resources/nuitns

  10. 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

    https://nanohub.org/resources/vkmlsd3d

  11. 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)

    https://nanohub.org/resources/vkmlsd

  12. Computational Nanoscience, Lecture 20: Quantum Monte Carlo, part I

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

    This lecture provides and introduction to Quantum Monte Carlo methods. We review the concept of electron correlation and introduce Variational Monte Carlo methods as an approach to going beyond...

    https://nanohub.org/resources/4564

  13. Computational Nanoscience, Lecture 21: Quantum Monte Carlo, part II

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

    This is our second lecture in a series on Quantum Monte Carlo methods. We describe the Diffusion Monte Carlo approach here, in which the approximation to the solution is not restricted by choice...

    https://nanohub.org/resources/4566

  14. 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...

    https://nanohub.org/resources/4568

  15. 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

    https://nanohub.org/resources/4570

  16. Computational Nanoscience, Lecture 23: Modeling Morphological Evolution

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

    In this lecture, we present an introduction to modeling the morphological evolution of materials systems. We introduce concepts of coarsening, particle-size distributions, the...

    https://nanohub.org/resources/4572

  17. Computational Nanoscience, Lecture 26: Life Beyond DFT -- Computational Methods for Electron Correlations, Excitations, and Tunneling Transport

    20 May 2008 | Teaching Materials | Contributor(s): Jeffrey B. Neaton

    In this lecture, we provide a brief introduction to "beyond DFT" methods for studying excited state properties, optical properties, and transport properties. We discuss how the GW approximation...

    https://nanohub.org/resources/4574

  18. Computational Nanoscience, Lecture 27: Simulating Water and Examples in Computational Biology

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

    In this lecture, we describe the challenges in simulating water and introduce both explicit and implicit approaches. We also briefly describe protein structure, the Levinthal paradox, and...

    https://nanohub.org/resources/4576

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

    20 May 2008 | Teaching Materials | 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...

    https://nanohub.org/resources/4578

  20. Computational Nanoscience, Lecture 29: Verification, Validation, and Some Examples

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

    We conclude our course with a lecture of verification, and validation. We describe what each of these terms means, and provide a few recent examples of nanoscale simulation in terms of these...

    https://nanohub.org/resources/4580