PNNL

On June 22, the U.S. Department of Energy (DOE) announced that the Scalable Predictive Methods for Excitations and Correlated Phenomena (SPEC) project, directed by Pacific Northwest National Laboratory (PNNL) Fellow Sotiris Xantheas, was one of nine projects selected to receive funding to develop software for chemical research. The renewal of this award continues the support of the Computational Chemical Sciences project as the result of a competition open to national laboratories, research organizations, and universities.

X-rays from DOE light sources, such as the Advanced Light Source or Advanced Photon Source, are used to spectroscopically probe atomic, electronic, and magnetic structures of complex systems. Enhancing the analysis of these spectra can accelerate discoveries in fundamental chemistry and physics, leading to impacts in energy storage, catalysis, and the development of novel materials. The SPEC project will provide open-source computational modeling software libraries capable of simulating excited-state processes such as response functions and spectra of realistic complex molecular systems with unprecedented predictive power and orders-of-magnitude greater computational performance than current methods. The SPEC libraries will specifically target calculations of excited-state processes using DOE’s Leadership Computing Facility systems.

“The SPEC project aims to enhance our understanding of experimental phenomena observed by spectroscopic methods. The theoretical and computational approaches we are creating help us understand energy flow at the molecular scale by taking full advantage of the capabilities of DOE’s world-class computing capability dedicated to breakthrough science and engineering,” said Xantheas, who also holds a joint appointment in the University of Washington's Department of Chemistry.

The project team includes researchers from PNNL, the University of Washington, Lawrence Berkeley National Laboratory, the University of Illinois, the University of Michigan, the J. Heyrovsky Institute for Physical Chemistry, and the Wigner Research Centre for Physics. Xantheas also holds a dual appointment at the University of Washington's Department of Chemistry.

Successful completion of this project should yield unprecedented power in the prediction of atomic structures and provide a fundamental understanding of advanced energy processes. More information on the SPEC project can be found on its website.