Tags: computational materials

Resources (1-20 of 36)

  1. Scaffolding Simulations in a Rate Processes of Materials Course

    16 Aug 2018 | Contributor(s):: Susan P Gentry

    This learning resource describes a set of programming assignments that are used in a Rate Processes of Materials course. The assignments are designed around the pedagogical principle of scaffolding, in which students are given initial support structures that are gradually removed. The...

  2. ECE 595E Numerical Simulations for Energy Applications

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

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

    31 May 2012 | | 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 specific models in between. In this talk, we will review this suite and the motifs used in each of the...

  4. NCN, nanoHUB, HUBzero: cyberinfrastructure for nanotechnology

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

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

  5. Computer in Science Engineering: featuring nanoHUB.org

    22 Apr 2010 |

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

  6. Purdue School on High Performance and Parallel Computing

    24 Nov 2008 | | 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 address current hardware and software technologies and trends for parallel computing and their...

  7. Thermoelectric Power Factor Calculator for Nanocrystalline Composites

    18 Oct 2008 | | 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

  8. Northwestern University Initiative for Teaching Nanoscience

    12 Aug 2008 | | Contributor(s):: Baudilio Tejerina

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

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

    04 Aug 2008 | | Contributor(s):: Michael Waters, R. Edwin Garcia, Alex Bartol

    Simulates the Time-Dependent Segregation of Two Chemical Components

  10. Virtual Kinetics of Materials Laboratory : Spinodal Decomposition

    29 Jul 2008 | | Contributor(s):: Michael Waters, Alex Bartol, R. Edwin Garcia

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

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

    15 May 2008 | | 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 the mean field approximation. We describe briefly the Slater-Jastrow expansion of the wavefunction, and...

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

    15 May 2008 | | 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 of a functional form for the wavefunction. The DMC approach is explained, and the fixed node...

  13. Computational Nanoscience, Pop-Quiz

    15 May 2008 | | 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 California, Berkeley

  14. Computational Nanoscience, Pop-Quiz Solutions

    15 May 2008 | | Contributor(s):: Elif Ertekin, Jeffrey C Grossman

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

  15. Computational Nanoscience, Lecture 23: Modeling Morphological Evolution

    15 May 2008 | | 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 Lifshitz-Slyozov-Wagner model, thin film growth modes (Layer-by-Layer, Island growth, and Stranski-Krastanov), and...

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

    16 May 2008 | | 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 to the self-energy corrects the quasiparticle excitations energies predicted by Kohn-Sham DFT. For...

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

    16 May 2008 | | 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 simulations of proteins and protein structure using First Principles approaches and Monte Carlo...

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

    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...

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

    16 May 2008 | | 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 concepts.University of California, Berkeley

  20. UV/Vis Spectra simulator

    04 Mar 2008 | | Contributor(s):: Baudilio Tejerina

    This tool computes molecular electronic spectra.