
Computational Nanoscience, Lecture 28: WishList, Reactions, and XRays.
20 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 semester, we turn to modeling chemical reactions. We describe chainofstate methods such as the Nudged...
https://nanohub.org/resources/4578

Computational Nanoscience, Lecture 29: Verification, Validation, and Some Examples
20 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 these terms means, and provide a few recent examples of nanoscale simulation in terms of these...
https://nanohub.org/resources/4580

Christopher Nixon
Christopher Nixon is currently an undergraduate student at the University of Illinois at UrbanaChampaign majoring in Sociocultural Anthropology, with a minor in Informatics. He was formerly a...
https://nanohub.org/members/28503

UV/Vis Spectra simulator
15 Apr 2008  Tools  Contributor(s): Baudilio Tejerina
This tool computes molecular electronic spectra.
https://nanohub.org/resources/uvspec

Computational Nanoscience, Lecture 17: TightBinding, and Moving Towards Density Functional Theory
24 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 simple system and then to introduce the concept of Density Functional Theory. The motivation to...
https://nanohub.org/resources/4164

Computational Nanoscience, Lecture 12: InClass Simulation of Ising Model
24 Mar 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 Ising model, correlation lengths, and critical slowing down. An inclass simulation of the 2D Ising...
https://nanohub.org/resources/4126

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) hardsphere systems and (2) Ising model of the ferromagneticparamagnetic phase transition in twodimensions. ...
https://nanohub.org/resources/4134

Computational Nanoscience, Lecture 10: Brief Review, Kinetic Monte Carlo, and Random Numbers
05 Mar 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 the three previous lectures. Then, the Kinetic Monte Carlo method is introduced, including...
https://nanohub.org/resources/4090

Computational Nanoscience, Lecture 11: Phase Transitions and the Ising Model
05 Mar 2008  Teaching Materials  Contributor(s): Elif Ertekin, Jeffrey C Grossman
In this lecture, we present an introduction to simulations of phase transitions in materials. The use of Monte Carlo methods to model phase transitions is described, and the Ising Model is given...
https://nanohub.org/resources/4122

Computational Nanoscience, Lecture 9: HardSphere Monte Carlo InClass Simulation
20 Feb 2008  Teaching Materials  Contributor(s): Elif Ertekin, Jeffrey C Grossman
In this lecture we carry out simulations inclass, with guidance from the instructors. We use the HSMC tool (within the nanoHUB simulation toolkit for this course). The hard sphere system is one...
https://nanohub.org/resources/4067

Computational Nanoscience, Lecture 8: Monte Carlo Simulation Part II
15 Feb 2008  Teaching Materials  Contributor(s): Elif Ertekin, Jeffrey C Grossman
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...
https://nanohub.org/resources/4056

Computational Nanoscience, Homework Assignment 3: Molecular Dynamics Simulation of Carbon Nanotubes
15 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 properties of carbon nanotubes using LAMMPS and Tersoff potentials.
This assignment is to be...
https://nanohub.org/resources/4054

Computational Nanoscience, Homework Assignment 2: Molecular Dynamics Simulation of a LennardJones Liquid
15 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 Verlet algorithm to calculate various properties of a simple liquid, modeled as an ensemble of...
https://nanohub.org/resources/4052

Computational Nanoscience, Lecture 6: Pair Distribution Function and More on Potentials
15 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...
https://nanohub.org/resources/4039

Computational Nanoscience, Lecture 5: A Day of InClass Simulation: MD of Carbon Nanostructures
15 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...
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 nonderivative methods are discussed, as well as the...
https://nanohub.org/resources/4035

Dynamics on the Nanoscale: Timedomain ab initio studies of quantum dots, carbon nanotubes and moleculesemiconductor interfaces
01 Feb 2008  Online Presentations  Contributor(s): Oleg Prezhdo
Device miniaturization requires an understanding of the dynamical response of materials on the nanometer scale. A great deal of experimental and theoretical work has been devoted to characterizing...
https://nanohub.org/resources/3951

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

Session 4: Discussion
20 Dec 2007  Online Presentations
Discussion led by Mark Allendorf, Sandia National Laboratory.
https://nanohub.org/resources/3737

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