David Prendergast

Research Interests

Current research is focused on using many-body electronic structure techniques to compute the excited state properties of materials from first-principles. Accurate quasi-particle band structures are computed using the GW approximation to the electron self-energy, and excitonic states with accurate accounting of electron-hole binding are calculated by solving the Bethe-Salpeter equation. These approaches are applied to complex nanostructures, such as carbon nanotubes, which exhibit strong excitonic effects due to quantum confinement.

Also, engaged in external collaborations associated to x-ray spectroscopy: Calculations of the x-ray absorption spectra (XAS) of water and ice, to test the accuracy of density functional theory in simulating XAS and to provide insights into the true nature of hydrogen-bonding in water; Calculating the XAS of carbon under extreme conditions of temperature and pressure for comparison with existing experiments; And simulating the XAS of silica under pressures of technological and geological interest.

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).

The electronic structure of liquid water within density functional theory. David Prendergast, Jeffrey C. Grossman, and Giulia Galli, Journal of Chemical Physics, 123, 014501 (2005).

Optical properties of silicon nanoparticles in the presence of water: A first principles theoretical analysis. David Prendergast, Jeffrey C. Grossman, Andrew J. Williamson, Jean-Luc Fattebert, and Giulia Galli, Journal of the American Chemical Society, 126, 13827 (2004).

Optimization of inhomogeneous electron correlation factors in periodic solids. David Prendergast, David Bevan, and Stephen Fahy, Physical Review B, 66, 155104 (2002).

Impact of electron-electron cusp on Configuration Interaction energies. David Prendergast, M. Nolan, Claudia Filippi, Stephen Fahy, and J. C. Greer, Journal of Chemical Physics, 115, 1626 (2001).

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

Related Links

http://nanotheory.lbl.gov/index.html