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ECE 595E Numerical Simulations for Energy Applications
17 Jan 2013 | Courses | Contributor(s): Peter Bermel
Application-driven Co-Design: Using Proxy Apps in the ASCR Materials Co-Design Center
31 May 2012 | Online Presentations | Contributor(s): Jim Belak
Computational materials science is performed with a suite of applications that span the quantum mechanics of interatomic bonding to the continuum mechanics of engineering problems and phenomenon...
NCN, nanoHUB, HUBzero: cyberinfrastructure for nanotechnology
10 Feb 2011 | Online Presentations | Contributor(s): Mark Lundstrom
Presentation made at the Workshop to Develop the Global Nanotechnology Network, Grenoble, France.
Computer in Science Engineering: featuring nanoHUB.org
22 Apr 2010 | Papers
The current issue of Computing in Science and Engineering focuses on cyber-enabled nanotechnology, and nanoHUB.org is featured extensively throughout.
Purdue School on High Performance and Parallel Computing
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24 Nov 2008 | Workshops | Contributor(s): Alejandro Strachan, Faisal Saied
The goal of this workshop is to provide training in the area of high performance scientific computing for graduate students and researchers interested in scientific computing. The School will...
Thermoelectric Power Factor Calculator for Nanocrystalline Composites
18 Oct 2008 | Tools | Contributor(s): Terence Musho, Greg Walker
Quantum Simulation of the Seebeck Coefficient and Electrical Conductivity in a 2D Nanocrystalline Composite Structure using Non-Equilibrium Green's Functions
Northwestern University Initiative for Teaching Nanoscience
12 Aug 2008 | Tools | Contributor(s): Baudilio Tejerina
This package allows users to study and analyze of molecular properties using various electronic structure methods.
Virtual Kinetics of Materials Laboratory: Spinodal Decomposition 3D
04 Aug 2008 | Tools | Contributor(s): Michael Waters, R. Edwin García, Alex Bartol
Simulates the Time-Dependent Segregation of Two Chemical Components
Virtual Kinetics of Materials Laboratory : Spinodal Decomposition
29 Jul 2008 | Tools | Contributor(s): Michael Waters, Alex Bartol, R. Edwin García
Applies the Classic Cahn-Hilliard Equation to Simulate the Chemical Segregation of Two Phases (2D)
Computational Nanoscience, Lecture 20: Quantum Monte Carlo, part I
5.0 out of 5 stars
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 electron correlation and introduce Variational Monte Carlo methods as an approach to going beyond...
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 Diffusion Monte Carlo approach here, in which the approximation to the solution is not restricted by choice...
Computational Nanoscience, Pop-Quiz
This quiz summarizes the most important concepts which have covered in class so far related to Molecular Dynamics, Classical Monte Carlo Methods, and Quantum Mechanical Methods.University of...
Computational Nanoscience, Pop-Quiz Solutions
The solutions to the pop-quiz are given in this handout.University of California, Berkeley
Computational Nanoscience, Lecture 23: Modeling Morphological Evolution
In this lecture, we present an introduction to modeling the morphological evolution of materials systems. We introduce concepts of coarsening, particle-size distributions, the...
Computational Nanoscience, Lecture 26: Life Beyond DFT -- Computational Methods for Electron Correlations, Excitations, and Tunneling Transport
16 May 2008 | Teaching Materials | Contributor(s): Jeffrey B. Neaton
In this lecture, we provide a brief introduction to "beyond DFT" methods for studying excited state properties, optical properties, and transport properties. We discuss how the GW approximation...
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 implicit approaches. We also briefly describe protein structure, the Levinthal paradox, and...
Computational Nanoscience, Lecture 28: Wish-List, Reactions, and X-Rays.
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 semester, we turn to modeling chemical reactions. We describe chain-of-state methods such as the Nudged...
Computational Nanoscience, Lecture 29: Verification, Validation, and Some Examples
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...
UV/Vis Spectra simulator
04 Mar 2008 | Tools | Contributor(s): Baudilio Tejerina
This tool computes molecular electronic spectra.
Computational Nanoscience, Lecture 17: Tight-Binding, 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 Tight-Binding method to a simple system and then to introduce the concept of Density Functional Theory. The motivation to...