
Computational Nanoscience, Lecture 1: Introduction to Computational Nanoscience
13 Feb 2008  Teaching Materials  Contributor(s): Jeffrey C Grossman, Elif Ertekin
In this lecture, we present a historical overview of computational science. We describe modeling and simulation as forms of "theoretical experiments" and "experimental theory". We also discuss …
http://nanohub.org/resources/4045

Computational Nanoscience, Lecture 6: Pair Distribution Function and More on Potentials
13 Feb 2008  Teaching Materials  Contributor(s): Jeffrey C Grossman, Elif Ertekin
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 …
http://nanohub.org/resources/4039

Computational Nanoscience, Lecture 5: A Day of InClass Simulation: MD of Carbon Nanostructures
13 Feb 2008  Teaching Materials  Contributor(s): Jeffrey C Grossman, Elif Ertekin
In this lecture we carry out simulations inclass, with guidance from the instructors. We use the LAMMPS tool (within the nanoHUB simulation toolkit for this course). Examples include calculating …
http://nanohub.org/resources/4037

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 nonderivative methods are discussed, as well as the …
http://nanohub.org/resources/4035

Computational Nanoscience, Lecture 3: Computing Physical Properties
11 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 …
http://nanohub.org/resources/4028

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 problemsolving techniques that are used to understand and predict properties of nanoscale systems. Emphasis will be placed on …
http://nanohub.org/resources/3944

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 considerations …
http://nanohub.org/resources/3940

Computational Nanoscience, Homework Assignment 1: Averages and Statistical Uncertainty
30 Jan 2008  Teaching Materials  Contributor(s): Jeffrey C Grossman, Elif Ertekin
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 …
http://nanohub.org/resources/3935

MIT Atomic Scale Modeling Toolkit
15 Jan 2008  Tools  Contributor(s): daniel richards, Elif Ertekin, Jeffrey C Grossman, David Strubbe, Justin Riley
Tools for Atomic Scale Modeling
http://nanohub.org/resources/ucb_compnano

Opening Remarks: Excellence in Computer Simulation
03 Jan 2008  Online Presentations  Contributor(s): Mark Lundstrom
Opening remarks for the oneday forum, "Excellence in Computer Simulation," which brought together a broad set of experts to reflect on the future of computational science and engineering.
http://nanohub.org/resources/3771

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 …
http://nanohub.org/resources/3617