Contributor

Originally trained in Chemical Engineering I moved on and took a PhD in Theoretical Chemistry. My PhD work involved method development for describing electron correlation, in particular Multi-Reference Moller-Plesset (MRMP) and Multi-Reference Coupled Electron Pair Approximation (MRCEPA) methods. Throughout my career I worked on scientific user codes such as GAMESS-UK and NWChem, mainly developing Density Functional Theory (DFT) capabilities.

Since joining Brookhaven National Laboratory I have been involved with developing the next generation of computational chemistry codes for exascale supercomputers in the NWChemEx project. I have also broadened my work looking at performance analysis and online data analysis in the CODAR project. In addition I am involved with projects looking to support work at NSLS-II.