Bert deJongCapability Lead & Chief Scientist, WR Wiley Environmental Molecular Sciences Laboratory, MSC Performance Software
P.O. Box 999, K8-91Richland, WA 99352
http://emslbios.pnl.gov/id/dejong_wa Updated: April 16, 2012
Current Activities and Projects
- Capability Lead of the High Performance Software Development Group. My team is responsible for the development of the NWChem quantum chemistry software. NWChem is the leading one-of-a-kind open-source computational chemistry software capability within the DOE complex that delivers a massively parallel and scalable simulation toolkit on EMSL’s Chinook supercomputer with unique capabilities that fully integrate with the experimental capability suite at EMSL. The software is available to the community under the open-source Educational Community License 2.0 (ECL 2.0). The open-source web pages can be found at http://www.nwchem-sw.org.
- Leading a DOE BES/CSGB Heavy Element Chemistry Program at Pacific Northwest National Laboratory (PNNL) focused on establishing a fundamental and comprehensive molecular-scale understanding of the influence of complex geochemical environments on the reduction/oxidation (redox) chemistry of actinide species, using computational chemistry tools and methodologies developed in this program combined with large-scale supercomputing resources.
- Development of interactions between theory and experiment: How can theory contribute to experimental interpretations?
- Parallelization and tuning or development of parallel algorithms
- Application of quantum chemistry on systems relevant to the theoretical and experimental chemistry and physics community. Studying the influence of relativistic effects on NMR and various other spectroscopic properties, structure, and energetics of molecules
- Development of relativistic computational chemistry and observable properties
- 2006 - present Chief Scientist and Technical Group Lead, Molecular Science Computing High Performance Software Development group, Pacific Northwest National Laboratory (PNNL)
- 2000 - 2006 Senior Research Scientist, Molecular Science Computing Visualization and User Services group, Pacific Northwest National Laboratory (PNNL)
- 1998 - 2000 Postdoctoral Researcher, Pacific Northwest National Laboratory (PNNL)
- B.S., Chemical engineering at the Technical College in Leeuwarden (The Netherlands)
- M.S., Undergraduate Chemistry/Theoretical Chemistry at the University of Groningen (The Netherlands), group of Professor W. C. Nieuwpoort. Masters thesis and research topics were Ab Initio calculations on d-d spectra of 3d transition metals (Correlation and relativistic effects) and Massive Parallel Computing in Theoretical Chemistry (Masters Thesis)
- Ph.D., June 1993 - December 1997: Graduate (Ph.D.) research at the University of Groningen. Title thesis: "Relativistic Quantum Chemistry Applied"