Excellence in Computer Simulation

19 Dec 2007 | Workshops | Contributor(s): Mark Lundstrom, Jeffrey B. Neaton, Jeffrey C Grossman

Computational science is frequently labeled as a third branch of science - equal in standing with theory and experiment, and computational engineering is now an essential component of technology development and manufacturing. The successes of computational science and engineering (CSE) over the …

The Helios Talks

25 Sep 2007 | Series | Contributor(s): Joe Ringgenberg, Jeffrey B. Neaton, Jeffrey C Grossman

The energy problem is one of the most important issues that science and technology has to solve. The Lawrence Berkeley National Laboratory’s Helios Project concentrates on renewable fuels, such as biofuels, and solar technologies, including a new generation of solar photovoltaic cells and the …

The basics of quantum Monte Carlo

15 Jun 2007 | Online Presentations | Contributor(s): Lucas Wagner, Jeffrey C Grossman, Jeffrey B. Neaton

Quantum Monte Carlo is a highly accurate method to approximately solve the Schrodinger equation. I explain quantum Monte Carlo in a way that should be accessible to someone who is somewhat familiar with quantum mechanics. The discussion is mostly conceptual.Lucas Wagner is a postdoctoral …

Organic Photovoltaics: Experiment and Theory

21 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 the challenges, opportunities, and recent progress in organic photovoltaics. Dr. Jeffrey B. Neaton …

MCW07 Electronic Level Alignment at Metal-Molecule Contacts with a GW Approach

05 Sep 2007 | Online Presentations | Contributor(s): Jeffrey B. Neaton

Most recent theoretical studies of electron transport in single-molecule junctions rely on a Landauer approach, simplified to treat electron-electron interactions at a mean-field level within density functional theory (DFT). While this framework has proven relatively accurate for certain systems, …

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 the self-energy corrects the quasiparticle excitations energies predicted by Kohn-Sham DFT. For …

Nanoscience at Work: Creating Energy from Sunlight

13 Jun 2007 | Online Presentations | Contributor(s): A. Paul Alivisatos

Professor Paul Alivisatos introduces the Helios Project for the 2007 'Science at the Theater' series at Berkeley Repertory Theater in Berkeley, California. He discusses how Helios Project researchers use nanotechnology in the efficient capture of sunlight, and its conversion to electricity to …

Nano*High: Nanoscience for High School Students

02 Feb 2010 | Series | Contributor(s): Alexander S McLeod, Jeffrey B. Neaton, Jeffrey C Grossman

The Materials Sciences Division at the University of California's Lawrence Berkeley National Laboratory invites you and your students to Nano*High, a series of free Saturday morning lectures by UC Berkeley professors and LBNL senior scientists conducting research from nanoscience to molecular …

Renewable Energy from Synthetic Biology

25 Sep 2007 | Online Presentations | Contributor(s): Jay D. Keasling

Jay Keasling, Co-Leader of The Helios Project, is the Director of the Physical Biosciences Division at Berkeley Lab, and a groundbreaking researcher in the new scientific field of synthetic biology. He is a UC Berkeley professor of Chemical and Bioengineering, and founder of Amyris …

StrainBands

15 Jun 2007 | Tools | Contributor(s): Joe Ringgenberg, Joydeep Bhattacharjee, Jeffrey B. Neaton, Jeffrey C Grossman, Eric Schwegler

Explore the influence of strain on first-principles bandstructures of semiconductors.

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.

The Energy Problem: What the Helios Project Can Do About It

13 Jun 2007 | Online Presentations | Contributor(s): Steven Chu

Nobel Prize winner Steven Chu talks about the Helios Project for the 2007 'Science at the Theater' series at Berkeley Repertory Theater in Berkeley, California. He proposes an aggressive research program to transform the existing and future energy systems of the world away from technologies that …

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

QWalk Quantum Monte Carlo Tutorial

15 Jun 2007 | Tools | Contributor(s): Lucas Wagner, Jeffrey C Grossman, Jeffrey B. Neaton, Ian Michael Rousseau

An accurate method to calculate the many body ground state of electrons

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.

OPV: First Principles Studies of the Electronic Structure of Organic Solids and Interfaces

20 Jan 2011 | Online Presentations | Contributor(s): Sahar Sharifzadeh

This presentation was part of the "Organic Photovoltaics: Experiment and Theory" 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.

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.

Nano Heatflow

25 Sep 2007 | Tools | Contributor(s): Joe Ringgenberg, P. Alex Greaney, daniel richards, Jeffrey C Grossman, Jeffrey B. Neaton, Justin Riley

Study the transfer of energy between the vibrational modes of a carbon nanotube.

OPV: Conjugated Polymer Design and Chemistry for Organic Photovoltaics

21 Jan 2011 | Online Presentations | Contributor(s): Claire H Woo

This presentation was part of the "Organic Photovoltaics: Experiment and Theory" 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.

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

OPV: Morphology and Interfaces in Organic Photovoltaics

21 Jan 2011 | Online Presentations | Contributor(s): Michael Chabinyc

This presentation was part of the "Organic Photovoltaics: Experiment and Theory" 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.

OPV: Untangling the Essence of Bulk Heterostructure Organic Solar Cells: Why the Complex Need not be Complicated

21 Jan 2011 | Online Presentations | Contributor(s): Muhammad Alam

This presentation was part of the "Organic Photovoltaics: Experiment and Theory" 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.

OPV: Time Domain Ab Initio Studies of Organic-Inorganic Composites for Solar Cells

21 Jan 2011 | Online Presentations | Contributor(s): Oleg Prezhdo

This presentation was part of the "Organic Photovoltaics: Experiment and Theory" 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.

OPV: Synthesis and Nanostructure Control of All-conjugated Diblock Copolymers for the Application of Organic Electronic Devices

21 Jan 2011 | Online Presentations | Contributor(s): Yue Zhang

This presentation was part of the "Organic Photovoltaics: Experiment and Theory" 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.

OPV: Large Scale Ab Initio Simulation for Charge Transport in Disordered Organic Systems

21 Jan 2011 | Online Presentations | Contributor(s): Lin-Wang Wang

This presentation was part of the "Organic Photovoltaics: Experiment and Theory" 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.