
Computational Nanoscience for Energy
15 Sep 2009  Teaching Materials  Contributor(s): Jeffrey C Grossman, Alexander S McLeod
Materials for energy conversion and storage can be greatly improved by taking advantage of...

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...

Computational Nanoscience, Homework Assignment 2: Molecular Dynamics Simulation of a LennardJones Liquid
14 Feb 2008  Teaching Materials  Contributor(s): Elif Ertekin, Jeffrey C Grossman
The purpose of this assignment is to perform a full molecular dynamics simulation based on the...

Computational Nanoscience, Homework Assignment 3: Molecular Dynamics Simulation of Carbon Nanotubes
14 Feb 2008  Teaching Materials  Contributor(s): Elif Ertekin, Jeffrey C Grossman
The purpose of this assignment is to perform molecular dynamics simulations to calculate various...

Computational Nanoscience, Homework Assignment 4: HardSphere Monte Carlo and Ising Model
05 Mar 2008  Teaching Materials  Contributor(s): Elif Ertekin, Jeffrey C Grossman
In this assignment, you will explore the use of Monte Carlo techniques to look at (1)...

Computational Nanoscience, Lecture 10: Brief Review, Kinetic Monte Carlo, and Random Numbers
25 Feb 2008  Teaching Materials  Contributor(s): Elif Ertekin, Jeffrey C Grossman
We conclude our discussion of Monte Carlo methods with a brief review of the concepts covered in...

Computational Nanoscience, Lecture 11: Phase Transitions and the Ising Model
27 Feb 2008  Teaching Materials  Contributor(s): Elif Ertekin, Jeffrey C Grossman
In this lecture, we present an introduction to simulations of phase transitions in materials. ...

Computational Nanoscience, Lecture 12: InClass Simulation of Ising Model
28 Feb 2008  Teaching Materials  Contributor(s): Elif Ertekin, Jeffrey C Grossman
This is a two part lecture in which we discuss the spinspin correlation function for the the...

Computational Nanoscience, Lecture 13: Introduction to Computational Quantum Mechanics
30 Apr 2008  Teaching Materials  Contributor(s): Jeffrey C Grossman, Elif Ertekin
In this lecture we introduce the basic concepts that will be needed as we explore simulation...

Computational Nanoscience, Lecture 14: HartreeFock Calculations
30 Apr 2008  Teaching Materials  Contributor(s): Jeffrey C Grossman, Elif Ertekin
A description of the HartreeFock method and practical overview of its application. This lecture...

Computational Nanoscience, Lecture 15: InClass Simulations: HartreeFock
30 Apr 2008  Teaching Materials  Contributor(s): Jeffrey C Grossman, Elif Ertekin
Using a range of examples, we study the effect of basis set on convergence, the HartreeFock...

Computational Nanoscience, Lecture 16: More and Less than HartreeFock
30 Apr 2008  Teaching Materials  Contributor(s): Jeffrey C Grossman, Elif Ertekin
In the lecture we discuss both techniques for going "beyond" HartreeFock in order to include...

Computational Nanoscience, Lecture 17: TightBinding, and Moving Towards Density Functional Theory
21 Mar 2008  Teaching Materials  Contributor(s): Elif Ertekin, Jeffrey C Grossman
The purpose of this lecture is to illustrate the application of the TightBinding method to a...

Computational Nanoscience, Lecture 18.5: A Little More, and Lots of Repetition, on Solids
30 Apr 2008  Teaching Materials  Contributor(s): Jeffrey C Grossman, Elif Ertekin
Here we go over again some of the basics that one needs to know and understand in order to carry...

Computational Nanoscience, Lecture 18: Density Functional Theory and some Solid Modeling
21 Mar 2008  Teaching Materials  Contributor(s): Elif Ertekin, Jeffrey C Grossman
We continue our discussion of Density Functional Theory, and describe the mostoften used...

Computational Nanoscience, Lecture 19: Band Structure and Some InClass Simulation: DFT for Solids
30 Apr 2008  Teaching Materials  Contributor(s): Jeffrey C Grossman, Elif Ertekin
In this class we briefly review band structures and then spend most of our class on inclass...

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...

Computational Nanoscience, Lecture 20: Quantum Monte Carlo, part I
15 May 2008  Teaching Materials  Contributor(s): Elif Ertekin, Jeffrey C Grossman
This lecture provides and introduction to Quantum Monte Carlo methods. We review the concept of...

Computational Nanoscience, Lecture 21: Quantum Monte Carlo, part II
15 May 2008  Teaching Materials  Contributor(s): Jeffrey C Grossman, Elif Ertekin
This is our second lecture in a series on Quantum Monte Carlo methods. We describe the...

Computational Nanoscience, Lecture 23: Modeling Morphological Evolution
15 May 2008  Teaching Materials  Contributor(s): Elif Ertekin, Jeffrey C Grossman
In this lecture, we present an introduction to modeling the morphological evolution of materials...

Computational Nanoscience, Lecture 27: Simulating Water and Examples in Computational Biology
16 May 2008  Teaching Materials  Contributor(s): Elif Ertekin, Jeffrey C Grossman
In this lecture, we describe the challenges in simulating water and introduce both explicit and...

Computational Nanoscience, Lecture 28: WishList, Reactions, and XRays.
16 May 2008  Teaching Materials  Contributor(s): Jeffrey C Grossman, Elif Ertekin
After a brief interlude for class feedback on the course content and suggestions for next...

Computational Nanoscience, Lecture 29: Verification, Validation, and Some Examples
16 May 2008  Teaching Materials  Contributor(s): Jeffrey C Grossman, Elif Ertekin
We conclude our course with a lecture of verification, and validation. We describe what each of...

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...

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...