Pacific Northwest National Laboratory (PNNL) researchers are developing software that is capable of describing the behavior of molecules in excited states, as well as simulating their dynamics. The development of advanced algorithms on petascale computer architectures will make it feasible to perform massive modeling and simulation calculations. PNNL researchers also are examining integrated multiscale approaches that can be used to model chemical processes in realistic settings and that can capitalize on having highly scalable implementations of electronic structure methodologies.
"We think this method will significantly enhance our understanding of fundamental processes in solar cells, systems mimicking photosynthesis, and optically active materials," says PNNL researcher Karol Kowalski.
The researchers also are developing next-generation algorithms for massively parallel computers. "At the completion of this project, we expect to have a suite of massively parallel tools to perform excited-state calculations for molecular systems composed of hundreds of atoms and new algorithms to perform dynamic simulations for much longer propagation times," Kowalski says.
From PNNL Research Highlights
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