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
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.
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 ...
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 ...
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, such as metallic point contacts, the computed conductance often substantially exceeds the measured values for organic molecules. This disagreement has raised questions about the validity of static DFT, inherently a ground state theory, for computing electronic transport properties.