Tags: computational science/engineering

Resources (21-40 of 69)

  1. Nanoelectronic Modeling Lecture 02: (NEMO) Motivation and Background

    25 Jan 2010 | | Contributor(s):: Gerhard Klimeck, Dragica Vasileska

    Fundamental device modeling on the nanometer scale must include effect of open systems, high bias, and an atomistic basis. The non-equilibrium Green Function Formalism (NEGF) can include all these components in a fundamentally sound approach and has been the basis for a few novel device...

  2. ABINIT: First-Time User Guide

    09 Jun 2009 | | Contributor(s):: Benjamin P Haley

    This first-time user guide provides an introduction to using ABINIT on nanoHUB. We include a very brief summary of Density Functional Theory along with a tour of the Rappture interface. We discuss the default simulation (what happens if you don't change any inputs, and just hit "simulate") as...

  3. NCN Nanomaterials: Simulation Tools for Education

    02 Jun 2009 |

  4. SUGARCube - Netlist Input Tool

    15 Jul 2008 | | Contributor(s):: Fengyuan Li, Jason Clark

    Simulate the user input netlist by SUGAR2.0

  5. ECE 612 Lecture 21: On Becoming a True Technology Developer

    02 Dec 2008 | | Contributor(s):: Mark Lundstrom

  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. SUGARCube - Cantilever

    01 May 2008 | | Contributor(s):: Fengyuan Li, Brandon Patterson, Jason Clark, yi zeng

    Cantilever modeling and simulation with different loads

  9. 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.

  10. 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

  11. 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)

  12. 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,...

  13. 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...

  14. 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

  15. 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

  16. 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...

  17. 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...

  18. 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...

  19. 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...

  20. 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