Light sources managed within the Department of Energy complex exist to advance the ability to measure the atomic, electronic, and magnetic structure associated with metal speciation, electron transfer processes, energy flow at the molecular scale, and the making/breaking of chemical bonds. Expanding these frontiers is vital to answering fundamental science questions that will shape the nation’s energy future.
By developing the theoretical and computational capabilities needed to advance analysis and simulate data being produced by light sources, SPEC aims to remove major barriers impeding discoveries in chemistry, physics, and molecular structures to accelerate progress on scientific challenges impacting energy capture/storage, catalysis, and materials.
SPEC is implementing novel scalable programming models and libraries for coupled cluster, multi-reference, and Green’s function electronic structure methods to enable efficient deployment on existing and forthcoming DOE Leadership Computing Facility systems. These tools will be interoperable with existing codes and will simulate excited states and processes with unprecedented predictive power and orders-of-magnitude greater computational performance than current methods.
SPEC is funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences (Computational Chemical Sciences, LAB 17-1775). Program Manager: Dr. Mark R Pederson, Computational & Theoretical Chemistry