« Foundry Home Page
Director, Theory of Nanostructured Materials
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
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
- Phase Transformation and Lithiation Effect on Electronic Structure of LixFePO4: an in-depth Study by Soft X-ray and Simulations Xiaosong Liu, Jun Liu, Ruimin Qiao, Yan Yu, Hong Li, Liumin Suo, Yongsheng Hu, Yi-De Chuang, Guojiun Shu, Fangcheng Chou, Tsu-Chien Weng, Dennis Nordlund, Dimosthenis Sokaras, Yung, Jui Wang, Hsin Lin, Bernardo Barbiellini, Arun Bansil, Xiangyun Song, Zhi Liu, Shishen Yan, Gao Liu, Shan Qiao, Thomas J. Richardson, David Prendergast, Zahid Hussain, Frank M. F. de Groot, Wanli Yang, Journal of the American Chemical Society 134, 13708 (2012).
- Imaging local electronic corrugations and doped regions in graphene Brian J. Schultz, Christopher J. Patridge, Vincent Lee, Cherno Jaye, Patrick S. Lysaght, Casey Smith, Joel Barnett, Daniel A. Fischer, David Prendergast, and Sarbajit Banerjee, Nature Communications 2, 372 (2011).
- Electronic structure of warm dense copper studied by ultrafast x-ray absorption spectroscopy B. I. Cho, K. Engelhorn, A. A. Correa, T. Ogitsu, C. P. Weber, H. J. Lee, J. Feng, P. A. Ni, Y. Ping, A. J. Nelson, D. Prendergast, R. W. Lee, R. W. Falcone, and P. A. Heimann, Physical Review Letters 106, 167601 (2011).
- Strain-Induced Band Gap Modification in Coherent Core/Shell Nanostructures Shenyuan Yang, David Prendergast, and Jeffrey B. Neaton, Nano Letters 10, 3156 (2010).
- Investigation of Protein Conformation and Interactions with Salts via X-ray Absorption Spectroscopy, Craig Schwartz, Janel Uejio, Andrew Duffin, Alice England, Daniel Kelly, David Prendergast, and Richard Saykally, Proceedings of the National Academy of Scientists 107, 14008 (2010).
- Importance of electronic relaxation for intercoulombic decay in aqueous systems Craig P. Schwartz, Shervin Fatehi, Richard J. Saykally, and David Prendergast, Physical Review Letters 105, 198102 (2010).
All Publications by David Prendergast in Foundry database »