Interim Director, Molecular Foundry
David Prendergast is the interim director of the Molecular Foundry, a Department of Energy Nanoscale Science Research Center at Lawrence Berkeley National Laboratory. He is also a Senior Staff Scientist. David received his Ph.D. in physics from University College Cork in Ireland in 2002 and joined the Foundry as a staff scientist in 2007. In his time at the Foundry, he has developed a remarkably broad multidisciplinary research program, involving x-ray science at the Advanced Light Source, and spanning chemical and materials sciences. David’s research combines first-principles electronic structure theory and molecular dynamics simulations to study energy relevant processes in complex materials systems at the nanoscale, especially at interfaces, often through direct simulation and interpretation of X-ray spectroscopy experiments.
- 2002 Ph.D., Physics, University College Cork, Ireland
- 1999 B.Sc., Physics and Mathematics, University College Cork, Ireland
My research focuses on employing and developing first-principles electronic structure theory and molecular dynamics simulations on high-performance computing infrastructure to reveal energy relevant processes at the nanoscale, particularly through direct simulation and interpretation of spectroscopic experiments. I have developed a unique capability to simulate X-ray absorption spectra from first principles using an approach based on density functional theory with explicit inclusion of dynamical degrees of freedom via molecular dynamics sampling. This approach has accurately reproduced and interpreted experiments over a wide range of condensed phase systems and interfacial contexts. Future work will focus on the expansion of this capability to explore the design of experiments to characterize charge dynamics at interfaces of relevance to electrical energy storage, photo-excited charge dynamics in the context of solar harvesting, and additional spectroscopic techniques based on X-ray photons or accelerated electrons.
Computing excitonic states with accurate accounting of electron-hole binding via solution of the Bethe-Salpete equation
Electron-Hole Interaction in Carbon Nanotubes: Novel Screening and Exciton Excitation Spectra
In summary, our analysis shows that the use of an electron-hole interaction model with a spatially constant dielectric function to estimate the 1A2 exciton binding energy in isolated SWCNTs leads to a large underestimation of the binding energy. Read the full research paper
X-ray spectroscopy—calculating x-ray absorption spectra (XAS) and testing theory through simulation
On the importance of nuclear quantum motions in near edge x-ray absorption fine structure spectroscopy of molecules
Herein, we describe the importance of quantum vibrational effects on core-level excitations of the nitrogen K-edge of gas phase s-triazine and glycine. This is relevant to both NEXAFS and inner shell electron energy loss spectroscopy (ISEELS). Read the full research paper