
Scaffolding Simulations in a Rate Processes of Materials Course
16 Aug 2018  Contributor(s):: Susan P Gentry
This learning resource describes a set of programming assignments that are used in a Rate Processes of Materials course. The assignments are designed around the pedagogical principle of scaffolding, in which students are given initial support structures that are gradually removed. The...

ECE 595E Numerical Simulations for Energy Applications
17 Jan 2013   Contributor(s):: Peter Bermel

Applicationdriven CoDesign: Using Proxy Apps in the ASCR Materials CoDesign Center
31 May 2012   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 specific models in between. In this talk, we will review this suite and the motifs used in each of...

NCN, nanoHUB, HUBzero: cyberinfrastructure for nanotechnology
10 Feb 2011   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 
The current issue of Computing in Science and Engineering focuses on cyberenabled nanotechnology, and nanoHUB.org is featured extensively throughout.

Purdue School on High Performance and Parallel Computing
24 Nov 2008   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 address current hardware and software technologies and trends for parallel computing and their...

Thermoelectric Power Factor Calculator for Nanocrystalline Composites
18 Oct 2008   Contributor(s):: Terence Musho, Greg Walker
Quantum Simulation of the Seebeck Coefficient and Electrical Conductivity in a 2D Nanocrystalline Composite Structure using NonEquilibrium Green's Functions

Northwestern University Initiative for Teaching Nanoscience
12 Aug 2008   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   Contributor(s):: Michael Waters, R. Edwin Garcia, Alex Bartol
Simulates the TimeDependent Segregation of Two Chemical Components

Virtual Kinetics of Materials Laboratory : Spinodal Decomposition
29 Jul 2008   Contributor(s):: Michael Waters, Alex Bartol, R. Edwin Garcia
Applies the Classic CahnHilliard Equation to Simulate the Chemical Segregation of Two Phases (2D)

Computational Nanoscience, Lecture 20: Quantum Monte Carlo, part I
15 May 2008   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 the mean field approximation. We describe briefly the SlaterJastrow expansion of the wavefunction,...

Computational Nanoscience, Lecture 21: Quantum Monte Carlo, part II
15 May 2008   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 of a functional form for the wavefunction. The DMC approach is explained, and the fixed node...

Computational Nanoscience, PopQuiz
15 May 2008   Contributor(s):: Elif Ertekin, Jeffrey C Grossman
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 California, Berkeley

Computational Nanoscience, PopQuiz Solutions
15 May 2008   Contributor(s):: Elif Ertekin, Jeffrey C Grossman
The solutions to the popquiz are given in this handout.University of California, Berkeley

Computational Nanoscience, Lecture 23: Modeling Morphological Evolution
15 May 2008   Contributor(s):: Elif Ertekin, Jeffrey C Grossman
In this lecture, we present an introduction to modeling the morphological evolution of materials systems. We introduce concepts of coarsening, particlesize distributions, the LifshitzSlyozovWagner model, thin film growth modes (LayerbyLayer, Island growth, and StranskiKrastanov), and...

Computational Nanoscience, Lecture 26: Life Beyond DFT  Computational Methods for Electron Correlations, Excitations, and Tunneling Transport
16 May 2008   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 to the selfenergy corrects the quasiparticle excitations energies predicted by KohnSham DFT. For...

Computational Nanoscience, Lecture 27: Simulating Water and Examples in Computational Biology
16 May 2008   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 simulations of proteins and protein structure using First Principles approaches and Monte Carlo...

Computational Nanoscience, Lecture 28: WishList, Reactions, and XRays.
16 May 2008   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 Elastic Band for determining energy barriers. The use of empirical, QM/MM methods are described. We...

Computational Nanoscience, Lecture 29: Verification, Validation, and Some Examples
16 May 2008   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 concepts.University of California, Berkeley

UV/Vis Spectra simulator
04 Mar 2008   Contributor(s):: Baudilio Tejerina
This tool computes molecular electronic spectra.