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Overview of Computational Nanoscience: a UC Berkeley Course

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

This resource has a 10.0 Ranking

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Last 12 Months: updated 01 Jul, 2008
Users: 106
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Avg. Review: 5.0 out of 5 stars
Citations: 0

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Contributor(s) Jeffrey C Grossman, Elif Ertekin
University of California, Berkeley
Abstract

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 importance of the starting guess and how to find or generate good initial structures. We also briefly touch on the importance of visualizing your structures and the broad range of file formats for keeping structural data.

Credits Nanoscale Science and Engineering C242/Physics C203
University of California, Berkeley
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  • Grossman, Jeffrey C; Ertekin, Elif (2008), "Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing," http://www.nanohub.org/resources/4035/.

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Date posted 13 Feb, 2008
Type Teaching Materials
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  1. 5.0 out of 5 stars 

    Posted on 14 February, 2008 by Anonymous

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  • 9.2 Ranking Courses Part of: Overview of Computational Nanoscience: a UC Berkeley Course

    Overview of Computational Nanoscience: a UC Berkeley Course

    Type Courses
    Contributor(s) Jeffrey C Grossman, Elif Ertekin
    Date 01 Feb, 2008
    Avg. Rating 5.0 out of 5 stars  (3)
    Rate this

    This course will provide students with the fundamentals of computational problem-solving techniques that are used to understand and predict properties of nanoscale systems. Emphasis will be placed on how to use simulations effectively, intelligently, and cohesively to predict properties that occur …

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