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 past two-three decades have been substantial, but at the beginning of a new century, it is useful to reflect on what has been accomplished, on how computational science and engineering are evolving, and ...
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 the challenges, opportunities, and recent progress in organic photovoltaics. Dr. Jeffrey B. Neaton and Dr. Biwu Ma of the Molecular Foundry organized and chaired the morning and afternoon sessions. The video and slides for the majority of the talks are included here as a resource.
The Molecular …
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 researcher in the Computational Nanosciences group at UC Berkeley, under the supervision of Dr. Jeffrey Grossman. One of his PhD projects was the development of a general purpose quantum Monte Carlo program ...
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 optical properties, we discuss the Bethe-Salpeter Equation. We finally provide an example demonstrating the use of the Landauer formalism for exploring transport properties.Jeffrey B. Neaton
University of ...
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 conversion of electricity into chemical storage to meet future demand.