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Computational Nanoscience, Lecture 5: A Day of In-Class Simulation: MD of Carbon Nanostructures
5.0 out of 5 stars
15 Feb 2008 | Teaching Materials | Contributor(s): Jeffrey C Grossman, Elif Ertekin
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...
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...
Computational Nanoscience, Lecture 3: Computing Physical Properties
12 Feb 2008 | Teaching Materials | Contributor(s): Jeffrey C Grossman, Elif Ertekin
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...
Overview of Computational Nanoscience: a UC Berkeley Course
01 Feb 2008 | Courses | Contributor(s): Jeffrey C Grossman, Elif Ertekin
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...
Computational Nanoscience, Lecture 2: Introduction to Molecular Dynamics
30 Jan 2008 | Teaching Materials | Contributor(s): Jeffrey C Grossman, Elif Ertekin
In this lecture, we present and introduction to classical molecular dynamics. Approaches to integrating the equations of motion (Verlet and other) are discussed, along with practical...
Computational Nanoscience, Homework Assignment 1: Averages and Statistical Uncertainty
The purpose of this assignment is to explore statistical errors and data correlation.
This assignment is to be completed following lectures 1 and 2 using the "Average" program in the Berkeley...
MIT Atomic-Scale Modeling Toolkit
24 Jan 2008 | Tools | Contributor(s): daniel richards, Elif Ertekin, Jeffrey C Grossman, David Strubbe, Justin Riley
Tools for Atomic-Scale Modeling
Opening Remarks: Excellence in Computer Simulation
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03 Jan 2008 | Online Presentations | Contributor(s): Mark Lundstrom
Opening remarks for the one-day forum,
"Excellence in Computer Simulation," which brought together a broad
set of experts to reflect on the future of computational science and
Excellence in Computer Simulation
19 Dec 2007 | Workshops | Contributor(s): Mark Lundstrom, Jeffrey B. Neaton, Jeffrey C Grossman
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...