Bert deJong
Acting Associate Director, WR Wiley Environmental Molecular Sciences Laboratory, Enabling TechnologiesP.O. Box 999, K8-91
Richland,
WA
99352
USA
Dual Assignment
WR Wiley Environmental Molecular Sciences Laboratory / High Performance Computing
Current Activities and Projects
- Capability Steward of the High Performance Software Development Group. My team is responsible for the development of the Molecular Science Software Suite MS3 that includes the NWChem quantum chemistry software.
- Development of relativistic methodologies and properties in NWChem. Currently, I have a DOE Basic Energy Sciences Heavy Element Chemistry and SciDAC (Scientific Discovery Through Advanced Computing) funded project to develop spin-orbit ZORA methodologies in Gaussian and Plane Wave approaches and to apply these newly developed codes to oxidation states of actinides at interfaces.
- Modeling of experimentally relevant heavy element- containing molecular systems and their properties in collaboration with experimental researchers from INL and Wichita State University
Research Interests
- 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
Past Experience
- 2006 - present Chief Scientist and Technical Group Lead, MSCF High Performance Software Development group, Pacific Northwest National Laboratory (PNNL)
- 2000 - 2006 Senior Research Scientist, MSCF Visualization and User Services group, Pacific Northwest National Laboratory (PNNL)
- 1998 - 2000 Postdoctoral Researcher, Pacific Northwest National Laboratory (PNNL)
Education
- 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:
- Ph.D., June 1993 - December 1997: Graduate (Ph.D.) research at the University of Groningen. Title thesis: "Relativistic Quantum Chemistry Applied"
- Ab Initio calculations on d-d spectra of 3d transition metals (Correlation and relativistic effects)
- Massive Parallel Computing in Theoretical Chemistry (Masters Thesis)
