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David Prendergast

David Prendergast

Director, Theory of Nanostructured Materials


personal website



2002 Ph.D., Physics, University College Cork, Ireland

1999 B.Sc., Physics and Mathematics, University College Cork, Ireland

Research Interests

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

Mechanically-Controlled Binary Conductance Switching of a Single-Molecule Junction

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

Selected Publications

All Publications by David Prendergast in Foundry database »