SciDAC and Basic Energy Sciences: Computational Chemistry

Great progress has been made in the past half century in bringing molecular theory and modeling from a purely interpretive science to an accurate, predictive tool for describing molecular energetics and chemical reactions. Predictions that rival experimental accuracy are now possible for molecules comprised of two to six atoms from the first two rows of the periodic table. However, the analysis and optimization of many processes of importance to the Department of Energy's mission, such as combustion, requires expansion of current modeling capabilities to more complex molecules and to molecules interacting with extended structures such as clusters or surfaces. Moreover, processes such as combustion involve a complex interaction of chemistry with fluid dynamics. Predictive modeling of such processes is currently beyond the capabilities of existing computational resources and computational methods. The Basic Energy Sciences SciDAC program is focused on advancing the state-of-the-art in molecular theory and modeling through

• reduction of the power law scaling of current quantum chemistry algorithms for systems with large numbers of atoms and electrons, i.e., alternative approaches to handling the electron correlation problem for many electron systems.


• calculation with chemical accuracy of the properties of open shell systems such as free radicals and excited electronic states appropriate to many areas of chemistry.


• calculation of the significant properties of complex systems consisting of hundreds of reactions coupled with fluid dynamics and turbulence.

DOE Program Manager