Examples for QuaMC 2D particle-based device Simulator Tool

10 May 2008 | Online Presentations | Contributor(s): Dragica Vasileska, Shaikh S. Ahmed, Gerhard Klimeck

We provide three examples that demonstrate the full capabilities of QuaMC 2D for alternative device technologies.

https://nanohub.org/resources/4543

Computational Nanoscience, Lecture 19: Band Structure and Some In-Class Simulation: DFT for Solids

30 Apr 2008 | Teaching Materials | Contributor(s): Jeffrey C Grossman, Elif Ertekin

In this class we briefly review band structures and then spend most of our class on in-class simulations. Here we use the DFT for molecules and solids (Siesta) course toolkit. We cover a variety of …

https://nanohub.org/resources/4510

Computational Nanoscience, Lecture 18.5: A Little More, and Lots of Repetition, on Solids

30 Apr 2008 | Teaching Materials | Contributor(s): Jeffrey C Grossman, Elif Ertekin

Here we go over again some of the basics that one needs to know and understand in order to carry out electronic structure, atomic-scale calculations of solids.

https://nanohub.org/resources/4507

Computational Nanoscience, Lecture 16: More and Less than Hartree-Fock

30 Apr 2008 | Teaching Materials | Contributor(s): Jeffrey C Grossman, Elif Ertekin

In the lecture we discuss both techniques for going "beyond" Hartree-Fock in order to include correlation energy as well as techniques for capturing electronic structure effects while not having to …

https://nanohub.org/resources/4505

Computational Nanoscience, Lecture 15: In-Class Simulations: Hartree-Fock

30 Apr 2008 | Teaching Materials | Contributor(s): Jeffrey C Grossman, Elif Ertekin

Using a range of examples, we study the effect of basis set on convergence, the Hartree-Fock accuracy compared to experiment, and explore a little bit of molecular chemistry.

https://nanohub.org/resources/4503

Computational Nanoscience, Lecture 14: Hartree-Fock Calculations

30 Apr 2008 | Teaching Materials | Contributor(s): Jeffrey C Grossman, Elif Ertekin

A description of the Hartree-Fock method and practical overview of its application. This lecture is to be used in conjunction with the course toolkit, with the Hartree-Fock simulation module.

https://nanohub.org/resources/4498

Computational Nanoscience, Lecture 13: Introduction to Computational Quantum Mechanics

30 Apr 2008 | Teaching Materials | Contributor(s): Jeffrey C Grossman, Elif Ertekin

In this lecture we introduce the basic concepts that will be needed as we explore simulation approaches that describe the electronic structure of a system.

https://nanohub.org/resources/4491

nanoHUB.org: Future Cyberinfrastructure Serving a Community of 60,000 Today

23 Apr 2008 | Online Presentations | Contributor(s): George B. Adams III, Gerhard Klimeck, Mark Lundstrom, Michael McLennan

nanoHUB.org provides users with "fingertip access" to over 70 simulation tools for research and education. Users not only launch jobs that are executed on the state-of-the-art computational …

https://nanohub.org/resources/4395

UV/Vis Spectra simulator

04 Mar 2008 | Tools | Contributor(s): Baudilio Tejerina

This tool computes molecular electronic spectra.

https://nanohub.org/resources/uvspec

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 mapping …

https://nanohub.org/resources/4164

Computational Nanoscience, Lecture 18: Density Functional Theory and some Solid Modeling

21 Mar 2008 | Teaching Materials | Contributor(s): Elif Ertekin, Jeffrey C Grossman

We continue our discussion of Density Functional Theory, and describe the most-often used approaches to describing the exchange-correlation in the system (LDA, GGA, and hybrid functionals). We …

https://nanohub.org/resources/4166

Computational Nanoscience, Lecture 12: In-Class Simulation of Ising Model

28 Feb 2008 | Teaching Materials | Contributor(s): Elif Ertekin, Jeffrey C Grossman

This is a two part lecture in which we discuss the spin-spin correlation function for the the Ising model, correlation lengths, and critical slowing down. An in-class simulation of the 2D Ising …

https://nanohub.org/resources/4126

Computational Nanoscience, Homework Assignment 4: Hard-Sphere Monte Carlo and Ising Model

05 Mar 2008 | Teaching Materials | Contributor(s): Elif Ertekin, Jeffrey C Grossman

In this assignment, you will explore the use of Monte Carlo techniques to look at (1) hard-sphere systems and (2) Ising model of the ferromagnetic-paramagnetic phase transition in two-dimensions. …

https://nanohub.org/resources/4134

Computational Nanoscience, Lecture 10: Brief Review, Kinetic Monte Carlo, and Random Numbers

25 Feb 2008 | Teaching Materials | Contributor(s): Elif Ertekin, Jeffrey C Grossman

We conclude our discussion of Monte Carlo methods with a brief review of the concepts covered in the three previous lectures. Then, the Kinetic Monte Carlo method is introduced, including …

https://nanohub.org/resources/4090

Computational Nanoscience, Lecture 11: Phase Transitions and the Ising Model

27 Feb 2008 | Teaching Materials | Contributor(s): Elif Ertekin, Jeffrey C Grossman

In this lecture, we present an introduction to simulations of phase transitions in materials. The use of Monte Carlo methods to model phase transitions is described, and the Ising Model is given as …

https://nanohub.org/resources/4122

Quantum and Semi-classical Electrostatics Simulation of SOI Trigates

19 Feb 2008 | Tools | Contributor(s): Hyung-Seok Hahm, Andres Godoy

Generate quantum/semi-classical electrostatic simulation results for a simple Trigate structure

https://nanohub.org/resources/MCTrigate

Computational Nanoscience, Lecture 9: Hard-Sphere Monte Carlo In-Class Simulation

19 Feb 2008 | Teaching Materials | Contributor(s): Elif Ertekin, Jeffrey C Grossman

In this lecture we carry out simulations in-class, with guidance from the instructors. We use the HSMC tool (within the nanoHUB simulation toolkit for this course). The hard sphere system is one of …

https://nanohub.org/resources/4067

Computational Nanoscience, Lecture 8: Monte Carlo Simulation Part II

14 Feb 2008 | Teaching Materials | Contributor(s): Elif Ertekin, Jeffrey C Grossman

In this lecture, we continue our discussion of Monte Carlo simulation. Examples from Hard Sphere Monte Carlo simulations based on the Metropolis algorithm and from Grand Canonical Monte Carlo …

https://nanohub.org/resources/4056

Computational Nanoscience, Homework Assignment 3: Molecular Dynamics Simulation of Carbon Nanotubes

14 Feb 2008 | Teaching Materials | Contributor(s): Elif Ertekin, Jeffrey C Grossman

The purpose of this assignment is to perform molecular dynamics simulations to calculate various properties of carbon nanotubes using LAMMPS and Tersoff potentials. This assignment is to be …

https://nanohub.org/resources/4054

Computational Nanoscience, Homework Assignment 2: Molecular Dynamics Simulation of a Lennard-Jones Liquid

14 Feb 2008 | Teaching Materials | Contributor(s): Elif Ertekin, Jeffrey C Grossman

The purpose of this assignment is to perform a full molecular dynamics simulation based on the Verlet algorithm to calculate various properties of a simple liquid, modeled as an ensemble of identical …

https://nanohub.org/resources/4052