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Nanoelectronic Modeling Lecture 02: (NEMO) Motivation and Background
25 Jan 2010 | Online Presentations | 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 non-equilibrium Green Function Formalism (NEGF) can include all these...
ABINIT: First-Time User Guide
09 Jun 2009 | Teaching Materials | 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...
NCN Nanomaterials: Simulation Tools for Education
02 Jun 2009 | Series
SUGARCube - Netlist Input Tool
29 Jan 2009 | Tools | Contributor(s): Fengyuan Li, Jason Clark
Simulate the user input netlist by SUGAR2.0
ECE 612 Lecture 21: On Becoming a True Technology Developer
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02 Dec 2008 | Online Presentations | Contributor(s): Mark Lundstrom
Purdue School on High Performance and Parallel Computing
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
21 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
SUGARCube - Cantilever
03 Oct 2008 | Tools | Contributor(s): Fengyuan Li, Brandon Patterson, Jason Clark, yi zeng
Cantilever modeling and simulation with different loads
Northwestern University Initiative for Teaching Nanoscience
20 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
15 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
15 Aug 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
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20 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
20 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
20 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
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.
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...