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Tags: computational science/engineering

Resources (41-60 of 71)

  1. Examples for QuaMC 2D particle-based device Simulator Tool

    10 May 2008 | Online Presentations | Contributor(s): Dragica Vasileska, Shaikh S. Ahmed, Gerhard Klimeck

    We provide three examples that demonstrate the full capabilities of QuaMC 2D for alternative device technologies.

    http://nanohub.org/resources/4543

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

    30 Apr 2008 | Teaching Materials | 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...

    http://nanohub.org/resources/4510

  3. Computational Nanoscience, Lecture 18.5: A Little More, and Lots of Repetition, on Solids

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

    Here we go over again some of the basics that one needs to know and understand in order to carry out electronic structure, atomic-scale calculations of solids.

    http://nanohub.org/resources/4507

  4. Computational Nanoscience, Lecture 16: More and Less than Hartree-Fock

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

    In the lecture we discuss both techniques for going "beyond" Hartree-Fock in order to include correlation energy as well as techniques for capturing electronic structure effects while not having...

    http://nanohub.org/resources/4505

  5. Computational Nanoscience, Lecture 15: In-Class Simulations: Hartree-Fock

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

    Using a range of examples, we study the effect of basis set on convergence, the Hartree-Fock accuracy compared to experiment, and explore a little bit of molecular chemistry.

    http://nanohub.org/resources/4503

  6. Computational Nanoscience, Lecture 14: Hartree-Fock Calculations

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

    A description of the Hartree-Fock method and practical overview of its application. This lecture is to be used in conjunction with the course toolkit, with the Hartree-Fock simulation module.

    http://nanohub.org/resources/4498

  7. Computational Nanoscience, Lecture 13: Introduction to Computational Quantum Mechanics

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

    In this lecture we introduce the basic concepts that will be needed as we explore simulation approaches that describe the electronic structure of a system.

    http://nanohub.org/resources/4491

  8. nanoHUB.org: Future Cyberinfrastructure Serving a Community of 60,000 Today

    23 Apr 2008 | Online Presentations | Contributor(s): George B. Adams III, Gerhard Klimeck, Mark Lundstrom, Michael McLennan

    nanoHUB.org provides users with "fingertip access" to over 70 simulation tools for research and education. Users not only launch jobs that are executed on the state-of-the-art computational...

    http://nanohub.org/resources/4395

  9. UV/Vis Spectra simulator

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

    This tool computes molecular electronic spectra.

    http://nanohub.org/resources/uvspec

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

    21 Mar 2008 | Teaching Materials | 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...

    http://nanohub.org/resources/4164

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

    21 Mar 2008 | Teaching Materials | 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...

    http://nanohub.org/resources/4166

  12. Computational Nanoscience, Lecture 12: In-Class Simulation of Ising Model

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

    This is a two part lecture in which we discuss the spin-spin correlation function for the the Ising model, correlation lengths, and critical slowing down. An in-class simulation of the 2D Ising...

    http://nanohub.org/resources/4126

  13. Computational Nanoscience, Homework Assignment 4: Hard-Sphere Monte Carlo and Ising Model

    05 Mar 2008 | Teaching Materials | Contributor(s): Elif Ertekin, Jeffrey C Grossman

    In this assignment, you will explore the use of Monte Carlo techniques to look at (1) hard-sphere systems and (2) Ising model of the ferromagnetic-paramagnetic phase transition in two-dimensions. ...

    http://nanohub.org/resources/4134

  14. Computational Nanoscience, Lecture 10: Brief Review, Kinetic Monte Carlo, and Random Numbers

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

    We conclude our discussion of Monte Carlo methods with a brief review of the concepts covered in the three previous lectures. Then, the Kinetic Monte Carlo method is introduced, including...

    http://nanohub.org/resources/4090

  15. Computational Nanoscience, Lecture 11: Phase Transitions and the Ising Model

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

    In this lecture, we present an introduction to simulations of phase transitions in materials. The use of Monte Carlo methods to model phase transitions is described, and the Ising Model is given...

    http://nanohub.org/resources/4122

  16. Quantum and Semi-classical Electrostatics Simulation of SOI Trigates

    19 Feb 2008 | Tools | Contributor(s): Hyung-Seok Hahm, Andres Godoy

    Generate quantum/semi-classical electrostatic simulation results for a simple Trigate structure

    http://nanohub.org/resources/MCTrigate

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

    19 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...

    http://nanohub.org/resources/4067

  18. Computational Nanoscience, Lecture 8: Monte Carlo Simulation Part II

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

    In this lecture, we continue our discussion of Monte Carlo simulation. Examples from Hard Sphere Monte Carlo simulations based on the Metropolis algorithm and from Grand Canonical Monte Carlo...

    http://nanohub.org/resources/4056

  19. Computational Nanoscience, Homework Assignment 3: Molecular Dynamics Simulation of Carbon Nanotubes

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

    The purpose of this assignment is to perform molecular dynamics simulations to calculate various properties of carbon nanotubes using LAMMPS and Tersoff potentials. This assignment is to be...

    http://nanohub.org/resources/4054

  20. Computational Nanoscience, Homework Assignment 2: Molecular Dynamics Simulation of a Lennard-Jones Liquid

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

    The purpose of this assignment is to perform a full molecular dynamics simulation based on the Verlet algorithm to calculate various properties of a simple liquid, modeled as an ensemble of...

    http://nanohub.org/resources/4052

nanoHUB.org, a resource for nanoscience and nanotechnology, is supported by the National Science Foundation and other funding agencies. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.