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Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing
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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...
Computational Nanoscience, Lecture 7: Monte Carlo Simulation Part I
15 Feb 2008 | | Contributor(s):: Jeffrey C Grossman, Elif Ertekin
The purpose of this lecture is to introduce Monte Carlo methods as a form of stochastic simulation. Some introductory examples of Monte Carlo methods are given, and a basic introduction to relevant concepts in statistical mechanics is presented. Students will be introduced to the Metropolis...
Exploring Materials Properties with Nanomaterial Mechanics Explorer Structure Files
24 Mar 2016 | | Contributor(s):: Tanya Faltens
This document describes how to generate and download simulation output files from the Nanomaterial Mechanics Explorer on nanoHUB and view them locally using OVITO.This can be particularly useful for more advanced manipulations of the trajectory files, and for sharing files with others, such as...
MOSFET Design Simulation I (Instructor Copy)
07 Mar 2012 | | Contributor(s):: Stella Quinones, Jose Valdez
A series of homework assignments were created to introduce senior level undergraduate Electrical and Computer Engineering students to the design of MOSFETs by combining calculations of MOSFET related design parameters for a set of doping and oxide thickness values with the analysis of MOSFET...
Nanotechnology Animation Gallery
22 Apr 2010 | | Contributor(s):: Saumitra Raj Mehrotra, Gerhard Klimeck
Animations and visualization are generated with various nanoHUB.org tools to enable insight into nanotechnology and nanoscience. Click on image for detailed description and larger image download. Additional animations are also available Featured nanoHUB tools: Band Structure Lab. Carrier...
OOMMF FTUG: Object Oriented MicroMagnetic Framework First Time User's Guide
OOMMF is the Object Oriented MicroMagnetic Framework, which is a powerful research-grade simulation tool for modeling the response of materials to applied magnetic fields that was developed by Dr.s Mike Donahue and Don Porter in the Information Technology Laboratory at the National Institute of...
Resonant Tunneling Diode Simulation with NEGF: First-Time User Guide
01 Jun 2009 | | Contributor(s):: Samarth Agarwal, Gerhard Klimeck
This first-time user guide for Resonant Tunneling Diode Simulation with NEGF provides some fundamental concepts regarding RTDs along with details on how device geometry and simulation parameters influence current and charge distribution inside the device.NCN@Purdue
Theoretical Analysis of Gold Nanoparticles
06 May 2009 | | Contributor(s):: Jon Camden, George C. Schatz, Baudilio Tejerina
All physical and chemical properties are size dependent, and the properties of materials on the nanosize scale have important consequences in wide ranging fields. Exploiting nanoscale behavior will eventually lead scientists to develop devices that can selectively attack diseased cells, increase...