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Overview of Computational Nanoscience: a UC Berkeley Course

Computational Nanoscience, Lecture 3: Computing Physical Properties

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Last 12 Months: updated 01 Aug, 2008
Users: 72
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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'll cover how to choose initial conditions, and how to compute a number of important physical observables from the MD simulation. For example, temperature, pressure, diffusion coefficient, and pair distribution function will be highlighted. We will also discuss briefly the use of periodic boundary conditions and its impact on the potential. This lecture enables students to conduct Lennard-Jones molecular dynamics simulations using the course toolkit for homework #2.

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 3: Computing Physical Properties," http://www.nanohub.org/resources/4028/.

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Date posted 12 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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