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 …

https://nanohub.org/resources/8088

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 discuss …

https://nanohub.org/resources/6874

NCN Nanomaterials: Simulation Tools for Education

02 Jun 2009 | Series

https://nanohub.org/resources/6809

SUGARCube - Netlist Input Tool

15 Jul 2008 | Tools | Contributor(s): Fengyuan (Thomas) Li, Jason Clark

Simulate the user input netlist by SUGAR2.0

https://nanohub.org/resources/sugarnl

ECE 612 Lecture 21: On Becoming a True Technology Developer

02 Dec 2008 | Online Presentations | Contributor(s): Mark Lundstrom

https://nanohub.org/resources/5926

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 address …

https://nanohub.org/resources/5666

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

https://nanohub.org/resources/nccpf

SUGARCube - Cantilever

01 May 2008 | Tools | Contributor(s): Fengyuan (Thomas) Li, Brandon Patterson, Jason Clark, yi zeng

Cantilever modeling and simulation with different loads

https://nanohub.org/resources/sugar

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.

https://nanohub.org/resources/nuitns

Virtual Kinetics of Materials Laboratory: Spinodal Decomposition 3D

04 Aug 2008 | Tools | Contributor(s): Michael Waters, R. Edwin Garci­a, Alex Bartol

Simulates the Time-Dependent Segregation of Two Chemical Components

https://nanohub.org/resources/vkmlsd3d

Virtual Kinetics of Materials Laboratory : Spinodal Decomposition

29 Jul 2008 | Tools | Contributor(s): Michael Waters, Alex Bartol, R. Edwin Garci­a

Applies the Classic Cahn-Hilliard Equation to Simulate the Chemical Segregation of Two Phases (2D)

https://nanohub.org/resources/vkmlsd

Computational Nanoscience, Lecture 20: Quantum Monte Carlo, part I

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 the …

https://nanohub.org/resources/4564

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 of …

https://nanohub.org/resources/4566

Computational Nanoscience, Pop-Quiz

15 May 2008 | Teaching Materials | 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 …

https://nanohub.org/resources/4568

Computational Nanoscience, Pop-Quiz Solutions

15 May 2008 | Teaching Materials | Contributor(s): Elif Ertekin, Jeffrey C Grossman

The solutions to the pop-quiz are given in this handout.University of California, Berkeley

https://nanohub.org/resources/4570

Computational Nanoscience, Lecture 23: Modeling Morphological Evolution

15 May 2008 | Teaching Materials | 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, particle-size distributions, the …

https://nanohub.org/resources/4572

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 to …

https://nanohub.org/resources/4574

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 …

https://nanohub.org/resources/4576

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 …

https://nanohub.org/resources/4578

Computational Nanoscience, Lecture 29: Verification, Validation, and Some Examples

16 May 2008 | Teaching Materials | 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 …

https://nanohub.org/resources/4580