
Nanoelectronic Modeling Lecture 02: (NEMO) Motivation and Background
25 Jan 2010   Contributor(s):: Gerhard Klimeck, Dragica Vasileska
Fundamental device modeling on the nanometer scale must include effect of open systems, high bias, and an atomistic basis. The nonequilibrium Green Function Formalism (NEGF) can include all these components in a fundamentally sound approach and has been the basis for a few novel device...

ABINIT: FirstTime User Guide
09 Jun 2009   Contributor(s):: Benjamin P Haley
This firsttime 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...

NCN Nanomaterials: Simulation Tools for Education
02 Jun 2009 

SUGARCube  Netlist Input Tool
15 Jul 2008   Contributor(s):: Fengyuan Li, Jason Clark
Simulate the user input netlist by SUGAR2.0

ECE 612 Lecture 21: On Becoming a True Technology Developer
02 Dec 2008   Contributor(s):: Mark Lundstrom

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

SUGARCube  Cantilever
01 May 2008   Contributor(s):: Fengyuan Li, Brandon Patterson, Jason Clark, yi zeng
Cantilever modeling and simulation with different loads

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 García, 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 García
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