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Christopher Nixon
Christopher Nixon is currently an undergraduate student at the University of Illinois at Urbana-Champaign majoring in Sociocultural Anthropology, with a minor in Informatics. He was formerly a...
https://nanohub.org/members/28503
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Ernesto Marinero
https://nanohub.org/members/28203
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UV/Vis Spectra simulator
Tools | 04 Mar 2008 | Contributor(s):: Baudilio Tejerina
This tool computes molecular electronic spectra.
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Computational Nanoscience, Lecture 17: Tight-Binding, and Moving Towards Density Functional Theory
Teaching Materials | 21 Mar 2008 | Contributor(s):: Elif Ertekin, Jeffrey C Grossman
The purpose of this lecture is to illustrate the application of the Tight-Binding method to a simple system and then to introduce the concept of Density Functional Theory. The motivation to mapping from a wavefunction to a density-based description of atomic systems is provided, and the necessary...
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Computational Nanoscience, Lecture 12: In-Class Simulation of Ising Model
Teaching Materials | 28 Feb 2008 | Contributor(s):: Elif Ertekin, Jeffrey C Grossman
This is a two part lecture in which we discuss the spin-spin correlation function for the the Ising model, correlation lengths, and critical slowing down. An in-class simulation of the 2D Ising Model is performed using the tool "Berkeley Computational Nanoscience Class Tools". We look at domain...
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Computational Nanoscience, Homework Assignment 4: Hard-Sphere Monte Carlo and Ising Model
Teaching Materials | 05 Mar 2008 | Contributor(s):: Elif Ertekin, Jeffrey C Grossman
In this assignment, you will explore the use of Monte Carlo techniques to look at (1) hard-sphere systems and (2) Ising model of the ferromagnetic-paramagnetic phase transition in two-dimensions. This assignment is to be completed following lecture 12 and using the "Hard Sphere Monte Carlo" and...
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Computational Nanoscience, Lecture 10: Brief Review, Kinetic Monte Carlo, and Random Numbers
Teaching Materials | 25 Feb 2008 | 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 discussions of Transition State Theory and basic KMC algorithms. A simulation of vacancy-mediated diffusion...
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Computational Nanoscience, Lecture 11: Phase Transitions and the Ising Model
Teaching Materials | 27 Feb 2008 | 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 as an example for modeling the ferromagnetic-paramagnetic transition. Some of the subtleties of...
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Computational Nanoscience, Lecture 9: Hard-Sphere Monte Carlo In-Class Simulation
Teaching Materials | 19 Feb 2008 | Contributor(s):: Elif Ertekin, Jeffrey C Grossman
In this lecture we carry out simulations in-class, with guidance from the instructors. We use the HSMC tool (within the nanoHUB simulation toolkit for this course). The hard sphere system is one of the simplest systems which exhibits an order-disorder phase transition, which we will explore with...
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Computational Nanoscience, Lecture 8: Monte Carlo Simulation Part II
Teaching Materials | 14 Feb 2008 | 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 simulations of fullerene growth on spherical surfaces are presented. A discussion of meaningful...
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Computational Nanoscience, Homework Assignment 3: Molecular Dynamics Simulation of Carbon Nanotubes
Teaching Materials | 14 Feb 2008 | 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 completed following lectures 5 and 6 using the "LAMMPS" program in the Berkeley Computational Nanoscience...
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Computational Nanoscience, Homework Assignment 2: Molecular Dynamics Simulation of a Lennard-Jones Liquid
Teaching Materials | 14 Feb 2008 | 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 identical classical particles interacting via the Lennard-Jones potential.This assignment is to be...
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Computational Nanoscience, Lecture 6: Pair Distribution Function and More on Potentials
Teaching Materials | 13 Feb 2008 | 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 examples of typical functional forms, relative energy scales, and what to keep in mind when...
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Computational Nanoscience, Lecture 5: A Day of In-Class Simulation: MD of Carbon Nanostructures
Teaching Materials | 13 Feb 2008 | 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 the energy per atom of different fullerenes and nantubes, computing the Young's modulus of a nanotube...
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Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing
Teaching Materials | 13 Feb 2008 | 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 importance of the starting guess and how to find or generate good initial structures. We also briefly...
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Overview of Computational Nanoscience: a UC Berkeley Course
Courses | 01 Feb 2008 | 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 how to use simulations effectively, intelligently, and cohesively to predict properties that...
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Dynamics on the Nanoscale: Time-domain ab initio studies of quantum dots, carbon nanotubes and molecule-semiconductor interfaces
Online Presentations | 31 Jan 2008 | 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 the excitation, charge, spin, and vibrational dynamics in a variety of novel materials, including...
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Session 4: Discussion
Online Presentations | 20 Dec 2007
Discussion led by Mark Allendorf, Sandia National Laboratory.
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Excellence in Computer Simulation
Workshops | 19 Dec 2007 | 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 development and manufacturing. The successes of computational science and engineering (CSE) over the...
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Nano Heatflow
Tools | 25 Sep 2007 | Contributor(s):: Joe Ringgenberg, P. Alex Greaney, daniel richards, Jeffrey C Grossman, Jeffrey B. Neaton, Justin Riley
Study the transfer of energy between the vibrational modes of a carbon nanotube.