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 …

https://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 …

https://nanohub.org/resources/4039

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

13 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 calculating …

https://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 non-derivative methods are discussed, as well as the …

https://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 …

https://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 problem-solving techniques that are used to understand and predict properties of nanoscale systems. Emphasis will be placed on …

https://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 …

https://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 …

https://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

https://nanohub.org/resources/ucb_compnano

Opening Remarks: Excellence in Computer Simulation

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 engineering.

https://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 …

https://nanohub.org/resources/3617