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Teaching Materials

• 10.0 Ranking Grossman: Computational Nanoscience, Lecture ...

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

  Type	Teaching Materials
  Contributor(s)	Jeffrey Grossman, Elif Ertekin
  Date	13 Feb. 2008
  Avg. Rating	5.0 out of 5 stars  (1)
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  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 ...

• 9.9 Ranking Grossman: Computational Nanoscience, Lecture ...

  Computational Nanoscience, Lecture 5: A Day of In-Class Simulation: MD of Carbon Nanostructures

  Type	Teaching Materials
  Contributor(s)	Jeffrey Grossman, Elif Ertekin
  Date	15 Feb. 2008
  Avg. Rating	5.0 out of 5 stars  (1)
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  In this lecture we carry out simulations in-class, with guidance from the instructors. We use the LAMMPS tool (within the nanoHUB simulation toolkit for this course). Examples include calculating the energy per atom of different fullerenes and nantubes, computing the Young's modulus of a nanotube ...

• 9.9 Ranking Ertekin: Computational Nanoscience, ...

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

  Type	Teaching Materials
  Contributor(s)	Elif Ertekin, Jeffrey Grossman
  Date	15 Feb. 2008
  Avg. Rating	5.0 out of 5 stars  (1)
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  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 completed following lectures 5 and 6 using the "LAMMPS" program in the Berkeley Computational Nanoscience ...

• 9.8 Ranking Ertekin: Computational Nanoscience, Lecture ...

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

  Type	Teaching Materials
  Contributor(s)	Elif Ertekin, Jeffrey Grossman
  Date	24 Mar. 2008
  Avg. Rating	5.0 out of 5 stars  (1)
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  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 Model is performed using the tool "Berkeley Computational Nanoscience Class Tools". We look at domain ...

• 9.8 Ranking Ertekin: Computational Nanoscience, Lecture ...

  Computational Nanoscience, Lecture 8: Monte Carlo Simulation Part II

  Type	Teaching Materials
  Contributor(s)	Elif Ertekin, Jeffrey Grossman
  Date	15 Feb. 2008
  Avg. Rating	5.0 out of 5 stars  (1)
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  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 simulations of fullerene growth on spherical surfaces are presented. A discussion of meaningful ...

• 9.7 Ranking Grossman: Computational Nanoscience, Lecture ...

  Computational Nanoscience, Lecture 6: Pair Distribution Function and More on Potentials

  Type	Teaching Materials
  Contributor(s)	Jeffrey Grossman, Elif Ertekin
  Date	15 Feb. 2008
  Avg. Rating	5.0 out of 5 stars  (1)
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  In this lecture we remind ourselves what a pair distribution function is, how to compute it, and why it is so important in simulations. Then, we revisit potentials and go into more detail including examples of typical functional forms, relative energy scales, and what to keep in mind when ...

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Workshops

• 10.0 Ranking Lundstrom: Excellence in Computer Simulation

  Excellence in Computer Simulation

  Type	Workshops
  Contributor(s)	Mark Lundstrom, Jeffrey B. Neaton, Jeff Grossman
  Date	19 Dec. 2007
  Avg. Rating	0.0 out of 5 stars  (0)
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  Computational science is frequently labeled as a third branch of science - equal in standing with theory and experiment, and computational engineering is now an essential component of technology development and manufacturing. The successes of computational science and engineering (CSE) over the ...