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 …

http://nanohub.org/resources/6874

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 …

http://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 …

http://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 …

http://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

http://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 …

http://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 …

http://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 …

http://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 …

http://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 …

http://nanohub.org/resources/4580

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 …

http://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.

http://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 …

http://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.

http://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.

http://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.

http://nanohub.org/resources/4491

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 …

http://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 …

http://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 …

http://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. …

http://nanohub.org/resources/4134