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ABINIT: First-Time User Guide
09 Jun 2009 | | Contributor(s):: Benjamin P Haley
This first-time user guide provides an introduction to using ABINIT on nanoHUB. We include a very brief summary of Density Functional Theory along with a tour of the Rappture interface. We discuss the default simulation (what happens if you don't change any inputs, and just hit "simulate") as...
Carbon NanoTubes: Structure - Properties - Applications
19 Mar 2012 | | Contributor(s):: Yuri A Kruglyak
Presentation slides for seminar given for students of Faculty of Computer Sciences of Odessa State Environmental University, Ukraine by Prof. Yuri Kruglyak on May 22, 2008.
Computational Nanoscience, Lecture 3: Computing Physical Properties
out of 5 stars
11 Feb 2008 | | 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 coefficient, and pair distribution function will be highlighted. We will also discuss briefly the...
Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing
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...
Semiconductor Device Education Material
28 Jan 2008 | | Contributor(s):: Gerhard Klimeck
This page has moved to "a Wiki page format" When we hear the words, semiconductor device, we may think first of the transistors in PCs or video game consoles, but transistors are the basic component in all of the electronic devices we use in our daily lives. Electronic systems are...