David Prendergast
Staff Scientist, Theory of Nanostructured Materials Facility
dgprendergast@lbl.gov
510.486.4948
Research Interests
My current work focuses on using many-body electronic structure techniques to compute the excited state properties of materials from first-principles, with an emphasis on complex nanostructures, such as carbon nanotubes, which exhibit strong excitonic effects due to quantum confinement. Learn more about my research on my nanotheory page.
Current Projects
- 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. Learn more
- J. Deslippe, M. Dipoppa, D. Prendergast, M. V. O. Moutinho, R. B. Capaz, and S. G. Louie
- Electron-Hole Interaction in Carbon Nanotubes: Novel Screening and Exciton Excitation Spectra
- 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). Learn more
- C. Schwartz , J. Uejio , R. Saykally, D. Prendergast
A plot of the glycine N–C–C=O dihedral angle, with the relevant atoms labeled !1–4", sampled from classical [solid (blue)]$and PIMD [dashed (red)] distributions.
- On the importance of nuclear quantum motions in near edge x-ray absorption fine structure spectroscopy of molecules
Selected Publications
- “Bound excitons in metallic single-walled carbon nanotubes.” J. Deslippe, C. D. Spataru, D. Prendergast, and S. G. Louie, Nano Letters 7, 1626 (2007).
- “Phonon dispersion relations and softening in photoexcited bismuth from first principles.” E. D. Murray, S. Fahy, D. Prendergast, T. Ogitsu, D. M. Fritz, D. A. Reis, Physical Review B 75, 184301 (2007).
- “Electronic Bonding Transition in Compressed SiO2 Glass.” J. F. Lin, H. Fukui, D. Prendergast, T. Okuchi, Y. Q. Cai, N. Hiraoka, C. S. Yoo, A. Trave, P. Eng, M. Y. Hu, P. Chow, Physical Review B 75, 012201 (2007).
- “Broadband Dielectric Function of Nonequilibrium Warm Dense Gold.” Y. Ping, D. Hanson, I. Koslow, T. Ogitsu, D. Prendergast, E. Schwegler, G. Collins, and A. Ng, Physical Review Letters, Physical Review Letters 96, 255003 (2006).
- “X-ray absorption spectra of water from first-principles calculations.” David Prendergast and Giulia Galli, Physical Review Letters, 96, 215502 (2006).
Education
2002 Ph.D., Physics, University College Cork, Ireland
1999 B.Sc., Physics and Mathematics, University College Cork, Ireland
Previous Positions
2005-2007 Postdoctoral Fellow, Chemical Sciences Division, LBNL
2002-2005 Postdoctoral Fellow, Quantum Simulations Group, LLNL
