David Prendergast

Staff Scientist
Theory of Nanostructured Materials Facility
510.486.4948
dgprendergast@lbl.gov

Education:
2002 Ph.D., Physics, University College Cork, Ireland
1999 B.Sc., Physics and Mathematics, University College Cork, Ireland

Professional History:
2007-present Staff Scientist, Materials Sciences Division, LBNL
2005-2007 Postdoctoral Fellow, Department of Physics, UC Berkeley and Chemical Sciences Division, LBNL
2002-2005 Postdoctoral Fellow, Quantum Simulations Group, LLNL

Research Interests | Highlights | Publications | Jobs


Research Interests

Current research is concentrated on predicting x-ray absorption spectra of a wide range of materials from first principles and developing new and efficient approaches to electronic structure problems. I have developed a parameter-free, predictive approach to simulating and interpreting x-ray spectra and I am currently applying it to aqueous systems and nanostructures.

I am also developing more efficient computational approaches to the calculation of excited state properties. Electron addition and removal energies, computed with the GW approximation, and electron-hole excited states, computed by solving the Bethe- Salpeter equation (BSE), are prohibitively expensive for large systems. By using a more compact representation for the electron Hamiltonian, I reduce the overall cost of such calculations. This work is being applied to nanoscale interfaces, with particular focus on energy level alignments of relevance to photovoltaic devices.

Postdoctoral research focused on optically excited states in metallic carbon nanotubes using the GW-BSE approach. I have also explored the electronic properties of water and aqueous systems in ground and excited states using density functional theory, with particular application to the theoretical prediction of x-ray absorption spectra of liquid water at ambient conditions. Also, I have analyzed the impact of aqueous solvation on the characteristics of optically active molecules and silicon nanostructures. Graduate research centered on developing efficient algorithmic tools to aid in the optimization of many-body wave functions for use in quantum Monte Carlo calculations, with particular application to assessing differences in the form of electron correlation in diamond and graphite.

Highlights

User project with UC Berkeley EFRC Center for Gas Separations (Jeff Kortright):

An Inside Look at a MOF in Action
NERSC Science News
Berkeley Lab News Center

User project with the Saykally Group at UC Berkeley:

Berkeley Lab News Center: In Water as In Love, Likes Can Attract

← Physical Chemistry Chemical Physics cover article


Chemical Physics Letters Frontiers Article →

User project with University of Buffalo and SEMATECH:

Scientific American: Wrinkles rankle graphene
Today at LBL: The Straight Story on Graphene
WNED (with audio): Local researchers try to unlock lucrative potential of graphene
MRS Bulletin: Nano Focus: Electron clouds distortion on graphene surface harm conductivity

User project with the Saykally Group at UC Berkeley:

Berkeley Lab News Center: Dancing in the Dark: Berkeley Lab Scientists Shed New Light on Protein-Salt Interactions
NERSC Exhibit Hall video from SC10 (courtesy of Richard Gerber).

Publications


2014 2013 2012 2011 2010 2009 2008 2007 2006 2005 2004 2002 2001

2014


Atomic Scale Perspective of Ultrafast Charge Transfer at a Dye-Semiconductor Interface. Katrin R. Siefermann, Chaitanya D. Pemmaraju, Stefan Neppl, Andrey Shavorskiy, Amy A. Cordones, Josh Vura-Weis, Daniel S. Slaughter, Felix P. Sturm, Fabian Weise, Hendrik Bluhm, Matthew L. Strader, Hana Cho, Ming-Fu Lin, Camila Bacellar, Champak Khurmi, Jinghua Guo, Giacomo Coslovich, Joseph S. Robinson, Robert A. Kaindl, Robert W. Schoenlein, Ali Belkacem, Daniel M. Neumark, Stephen R. Leone, Dennis Nordlund, Hirohito Ogasawara, Oleg Krupin, Joshua J. Turner, William F. Schlotter, Michael R. Holmes, Marc Messerschmidt, Michael P. Minitti, Sheraz Gul, Jin Z. Zhang, Nils Huse, David Prendergast, and Oliver Gessner J. Phys. Chem. Lett. 5, 2753 (2014).[abstract]

Electrokinetic detection for X-ray spectra of weakly interacting liquids: n-decane and n-nonane. Royce K. Lam, Orion Shih, Jacob W. Smith, Alex T. Sheardy, Anthony M. Rizzuto, David Prendergast, and Richard J. Saykally, J. Chem. Phys. 140, 234202 (2014).[abstract]

Fingerprinting Lithium-Sulfur Battery Reaction Products by X-ray Absorption Spectroscopy. Kevin H. Wujcik, Juan Velasco-Velez, Cheng Hao Wu, Tod Pascal, Alexander A. Teran, Matthew A. Marcus, Jordi Cabana, Jinghua Guo, David Prendergast, Miquel Salmeron, and Nitash P. Balsara, J. Electrochem. Soc. 161, A1100 (2014).[abstract]

The X-ray absorption spectra of dissolved polysulfides in lithium-sulfur batteries from first-principles. Tod A. Pascal , Kevin Hamilton Wujcik , Juan J. Velasco-Velez , Cheng-Hao Wu , Alexander Andrew Teran , Mukes Kapilashrami , Jordi Cabana , Jinghua Guo , Miquel Salmeron , Nitash P. Balsara , and David G. Prendergast, J. Phys. Chem. Lett., 5, 1547 (2014).[abstract]

The Shirley reduced basis: a reduced order model for plane-wave DFT. Maxwell Hutchinson and David Prendergast submitted (March, 2014).[arXiv]

Towards equatorial planarity about uranyl: Synthesis and structure of tridentate nitrogen-donor {UO2}2+ complexes. Roy Copping, ByoungSeon Jeon, C. D. Pemmaraju, Shuao Wang, Simon Teat, Markus Janousch, Tolek Tyliszczak, Andrew Canning, Niels Gronbech-Jensen, David Prendergast, David Shuh, Inorg. Chem. 53, 2506 (2014).[abstract]

Finite temperature effects on the X-ray absorption spectra of lithium compounds: First-principles interpretation of X-ray Raman measurements. Tod A. Pascal, Ulrike Boesenberg, Robert Kostecki, Thomas J. Richardson, Tsu-Chien Weng, Dimosthenis Sokaras, Dennis Nordlund, Eamon McDermott, Alexander Moewes, Jordi Cabana and David Prendergast, J. Chem. Phys. 140, 034107 (2014).[abstract]

2013


Workflows for Computational Scattering Science 2013. Report from the Community Workshop, January 31 – February 2, 2013, California Institute of Technology. Editors in Chief: Brent Fultz, John J. Rehr, Simon J.L. Billinge. Topic Editors: E.E. Alp, S.J.L. Billinge, O. Delaire, B. Fultz, J.Y.Y. Lin, D. Prendergast, T. Proffen, J.J. Rehr, A.D. Rollett, M. Stalzer, S. Vogl. Nov. (2013).[pdf] [website]

Probing Adsorption Interactions In Metal-Organic Frameworks Using X-ray Spectroscopy. Walter S. Drisdell, Roberta Poloni, Thomas M. McDonald, Jeffrey R. Long, Berend Smit, Jeffrey B. Neaton, David Prendergast, and Jeffrey B. Kortright, J. Am. Chem. Soc. 139, 035104 (2013).[abstract]

Cation-Cation Contact Pairing in Water: Guanidinium. Orion Shih, Alice H. England, Gregory C. Dallinger, Jacob W. Smith, Kaitlin C. Duffey, Ronald C. Cohen, David Prendergast, Richard J. Saykally J. Chem. Phys. 139, 035104 (2013).[abstract]

Spectroscopy of Donor-π-Acceptor Porphyrins for Dye-Sensitized Solar Cells. Ioannis Zegkinoglou, Maria-Eleni Ragoussi, C. D. Pemmaraju, Phillip Johnson, David Pickup, Jose Enrique Ortega, David Prendergast, Gema de la Torre, Franz Himspel, J. Phys. Chem. C 117, 13357 (2013).[abstract]

Experimental and theoretical investigation of the electronic structure of Cu2O and CuO thin films on Cu(110) using x-ray photoelectron and absorption spectroscopy. Peng Jiang, David Prendergast, Ferenc Borondics, Soeren Porsgaard, Lisandro Giovanetti, Elzbieta Pach, John Newberg, Hendrik Bluhm, Flemming Besenbacher, and Miquel Salmeron, J. Chem. Phys. 138, 024704 (2013).[abstract]

On chemical bonding and electronic structure of graphene-metal contacts. Brian J. Schultz, Cherno Jaye, Daniel A. Fischer, David Prendergast, Patrick S. Lysaght, Sarbajit Banerjee, Chemical Science 4, 494 (2013).[abstract]

2012


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).[abstract]

Near-Edge X-ray Absorption Fine Structure Spectroscopy Studies of Charge Redistribution at Graphene-Dielectric interfaces. Brian J. Schultz, Vincent Lee, Jimmy Price, Cherno Jaye, Patrick S. Lysaght, Daniel A. Fischer, David Prendergast, Sarbajit Banerjee, Journal of Vacuum Science and Technology B 30, 041205 (2012).[abstract]

Ligand-mediated modification of the electronic structure of CdSe quantum dots. Jonathan R. I. Lee, Heather D. Whitley, Robert W. Meulenberg, Abraham Wolcott, Jin. Z. Zhang, David Prendergast, Derek D. Lovingood, Geoffrey F. Strouse, Tadashi Ogitsu, Eric Schwegler, Louis J. Terminello, and Tony van Buuren, Nano Letters 12, 2763 (2012).[abstract]

Tuning Semiconductor Band Edge Energies for Solar Photocatalysis via Surface Ligand Passivation. Shenyuan Yang, David Prendergast, and Jeffrey B. Neaton, Nano Letters 12, 383 (2012).[abstract]

2011


Algorithm for efficient elastic transport calculations for arbitrary device geometries. Douglas J. Mason, David Prendergast, Jeffrey B. Neaton, and Eric J. Heller, Physical Review B 84, 155401 (2011).[abstract]

On the Hydration and Hydrolysis of Carbon Dioxide. Alice H England, Andrew M Duffin, Craig P Schwartz, Janel S Uejio, David Prendergast, Richard J Saykally, Chemical Physics Letters 514, 187 (2011).[abstract]

Electronic structure of aqueous borohydride: a potential hydrogen storage medium. Andew M. Duffin, Alice H. England, Craig P. Schwartz, Janel S. Uejio, Gregory C. Dallinger, Orion Shih, David Prendergast, and Richard J. Saykally, Physical Chemistry Chemical Physics 13, 17077 (2011).[abstract]

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).[abstract]

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).[abstract]

pH-Dependent X-ray Absorption Spectra of Aqueous Boron Oxides. Andrew M. Duffin, Craig P. Schwartz, Alice H. England, Janel S. Uejio, David Prendergast, and Richard J. Saykally, Journal of Chemical Physics 134, 154503 (2011).[abstract]

Non-linear Variations in the Electronic Structure of II-VI and III-V Wurtzite Semiconductors with Biaxial Strain. Shenyuan Yang, David Prendergast, and Jeffrey B. Neaton, Applied Physics Letters 98, 152108 (2011).[abstract]

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).[abstract]

Importance of on-site corrections to the electronic and structural properties of InN in crystalline solid, nonpolar surface, and nanowire forms. A. Terentjevs, A. Catellani, D. Prendergast, and G. Cicero, Physical Review B 82, 165307 (2010).[abstract]

Strain-Induced Band Gap Modification in Coherent Core/Shell Nanostructures. Shenyuan Yang, David Prendergast, and Jeffrey B. Neaton, Nano Letters 10, 3156 (2010).[abstract]

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 Sciences 107, 14008 (2010).[abstract]

Local Effects in the X-ray Absorption Spectrum of Salt Water. Heather J. Kulik, Nicola Marzari, Alfredo A. Correa, David Prendergast, Eric Schwegler, and Giulia Galli, Journal of Physical Chemistry B 114, 9594 (2010).[abstract]

An analysis of the NEXAFS Spectra of a molecular crystal: α-Glycine. Craig P. Schwartz, Richard J. Saykally, and David Prendergast, Journal of Chemical Physics 133, 044507 (2010).[abstract]

Warm dense matter created by isochoric laser heating. Y. Ping, A.A. Correa, T. Ogitsu, E. Draeger, E. Schwegler, T. Ao, K. Widmann, D.F. Price, E. Lee, H. Tam, P.T. Springer, D. Hanson, I. Koslow, D. Prendergast, G. Collins and A. Ng, High Energy Density Physics 6, 246 (2010).[abstract]

Monopeptide vs. Monopeptoid: Insights on Structure and Hydration of Aqueous Alanine and Sarcosine via X-Ray Absorption Spectra. Janel S. Uejio, Craig P. Schwartz, Andrew M. Duffin, Alice H. England, David Prendergast, and Richard J. Saykally, Journal of Physical Chemistry B 114, 4702 (2010).[abstract]

Nuclear quantum effects in the structure and lineshapes of the N2 near-edge x-ray absorption fine structure spectrum. Shervin Fatehi, Craig P. Schwartz, Richard J. Saykally, and David Prendergast, Journal of Chemical Physics 132, 094302 (2010).[abstract]

2009


Bloch-state-based interpolation: An efficient generalization of the Shirley approach to interpolating electronic structure. David Prendergast and Steven G. Louie, Physical Review B 80, 235126 (2009).[abstract]

First-principles calculations of solid and liquid aluminum optical absorption spectra near the melting curve: Ambient and high-pressure results. Tadashi Ogitsu, Lorin X. Benedict, Eric Schwegler, Erik W. Draeger, and David Prendergast, Physical Review B 80, 214105 (2009).[abstract]

Auto-oligomerization and hydration of pyrrole revealed by x-ray absorption spectroscopy. C. P. Schwartz, J. S. Uejio, A. M. Duffin, A. H. England, D. Prendergast, and R. J. Saykally, Journal of Chemical Physics 131, 114509 (2009).[abstract]

On the importance of Nuclear Quantum Motion in Near Edge X-ray Absorption Fine Structure (NEXAFS) Spectroscopy of Molecules. C. P. Schwartz, J. S. Uejio, R. J. Saykally, and D. Prendergast, Journal of Chemical Physics 130, 184109 (2009).[abstract]

Electron−Hole Interaction in Carbon Nanotubes: Novel Screening and Exciton Excitation Spectra. J. Deslippe, M. Dipoppa, D. Prendergast, M. V. O. Moutinho, R. B. Capaz and S. G. Louie, Nano Letters 9, 1330 (2009).[abstract]

2008


Effects of vibrational motion on core-level spectra of prototype organic molecules. J. S. Uejio, C. P. Schwartz, R. J. Saykally, and D. Prendergast, Chemical Physics Letters 467, 195 (2008).[abstract]

Dielectric function of warm dense gold. Y. Ping, D. Hanson, I. Koslow, T. Ogitsu, D. Prendergast, E. Schwegler, G. Collins, and A. Ng, Physics of Plasmas 15, 056303 (2008).[abstract]

2007


Bound excitons in metallic single-walled carbon nanotubes. J. Deslippe, C. D. Spataru, D. Prendergast, and S. G. Louie, Nano Letters 7, 1626 (2007).[abstract]

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).[abstract]

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).[abstract]

2006


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).[abstract]

X-ray absorption spectra of water from first-principles calculations. David Prendergast and Giulia Galli, Physical Review Letters 96, 215502 (2006).[abstract]

2005


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).[abstract]

2004


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).[abstract]

2002


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

2001


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).[abstract]

Jobs

The Prendergast Group in the Theory Facility of the Molecular Foundry, Lawrence Berkeley National Laboratory (LBNL), has open postdoctoral positions available for qualified applicants in the areas of simulated core-level spectroscopy and electrical energy storage. Our group focuses on simulating the electronic and dynamical properties of energy-relevant materials. Applicants should have received their PhD (within the last 5 years) in Physics, Chemistry, or Materials Science (or equivalent) and have an excellent track record in the development of computational methods for electronic structure based on density functional theory, the GW approximation, solutions to the Bethe-Salpeter equation, or other electronic excited-state approaches from many-body perturbation theory or quantum chemistry. Programming skills in both serial (Fortran90, C, C++) and parallel (MPI) modes are welcomed for application on high-performance computing resources at LBNL. Strong interest in interaction with experimental teams and direct modeling of experimental data are encouraged.

Note: This is a one-year term appointment with the possibility of renewal contingent upon satisfactory performance, continued availability of work, and funding. Multiple positions may be hired. Background checks are required for all Berkeley Lab hires.

Berkeley Lab is an Affirmative Action/Equal Opportunity Employer committed to the development of a diverse workforce. Learn more at http://www.lbl.gov/

Contact: David Prendergast.