Organic Photovoltaics: Experiment and Theory

31 Jan 2011 | Workshops | Contributor(s): Biwu Ma, Eric Isaacs, Jeffrey B. Neaton

This workshop at the 2010 Users' Meeting of the Molecular Foundry and the National Center for Electron Microscopy, both DOE-funded Research Centers at Lawrence Berkeley National Laboratory, explored …

http://nanohub.org/resources/10509

Molecular Foundry Photonics Toolkit

13 May 2010 | Tools | Contributor(s): Alexander S McLeod, P. James Schuck, Jeffrey B. Neaton

Simulate realistic 1, 2, or 3-dimension nano-optical systems using the FDTD method.

http://nanohub.org/resources/8995

Berkeley GW

27 Sep 2009 | Tools | Contributor(s): Alexander S McLeod, Peter Doak, Sahar Sharifzadeh, Jeffrey B. Neaton

This is an educational tool that illustrates the calculation of the electronic structure of materials using many-body perturbation theory within the GW approximation

http://nanohub.org/resources/7446

MIT Tools for Energy Conversion and Storage

13 Sep 2009 | Tools | Contributor(s): Jeffrey C Grossman, Joo-Hyoung Lee, Varadharajan Srinivasan, Alexander S McLeod, Lucas Wagner

Atomic-Scale Simulation Tools to Explore Energy Conversion and Storage Materials

http://nanohub.org/resources/7354

Computational Nanoscience for Energy

10 Sep 2009 | Teaching Materials | Contributor(s): Jeffrey C Grossman, Alexander S McLeod

Materials for energy conversion and storage can be greatly improved by taking advantage of unique effects that occur at the nanoscale. In many cases, these improvements are due to fundamental …

http://nanohub.org/resources/7350

SIESTA

05 Mar 2008 | Tools | Contributor(s): Lucas Wagner, Jeffrey C Grossman, Joe Ringgenberg, daniel richards, Alexander S McLeod, Eric Isaacs, Jeffrey B. Neaton

Use SIESTA to perform electronic structure calculations

http://nanohub.org/resources/4136

Nano-Plasmonic Bowtie Antenna Simulator

18 Mar 2008 | Tools | Contributor(s): Alexander S McLeod, Jeffrey B. Neaton, P. James Schuck, Eugene Song, Graham Chapman

A tool for simulating the near-field enhancement effects of nano-scale bowtie antennae.

http://nanohub.org/resources/4153

CNT Heterojunction Modeler

20 Mar 2008 | Tools | Contributor(s): Joe Ringgenberg, Joydeep Bhattacharjee, Jeffrey B. Neaton, Jeffrey C Grossman

Study the structure and electronic properties of carbon nanotubes with linear heterojunctions.

http://nanohub.org/resources/4162

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