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Tags: computational chemistry

Resources (1-20 of 30)

  1. ABINIT: First-Time User Guide

    09 Jun 2009 | Teaching Materials | 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...

    http://nanohub.org/resources/6874

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

    15 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...

    http://nanohub.org/resources/4564

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

    15 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...

    http://nanohub.org/resources/4566

  4. Computational Nanoscience, Pop-Quiz

    15 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...

    http://nanohub.org/resources/4568

  5. Computational Nanoscience, Pop-Quiz Solutions

    15 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

    http://nanohub.org/resources/4570

  6. Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing

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

    In this lecture, we discuss various methods for finding the ground state structure of a given system by minimizing its energy. Derivative and non-derivative methods are discussed, as well as the...

    http://nanohub.org/resources/4035

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