There is substantial interest in the development of new nuclear reactors with advanced fuel cycles with the appropriate safety and nonproliferation constraints to meet the nation’s and world’s energy needs. In addition, there are ongoing critical issues with respect to the environmental cleanup of the DOE nuclear weapons productions sites as well as the safety and reliability of the nation’s nuclear weapons stockpile.
Understanding the chemistry of the actinides is one of the core issues that must be addressed in order to develop appropriate technologies. The accurate calculation of the electronic structure, energetics, and spectroscopic properties of heavy element compounds is difficult and computationally demanding.
The team has broad experience in computational actinide chemistry and high-performance computers and will use these tools to address the complex problem of predicting the properties of actinide complexes. The team will extend its prior highly accurate coupled cluster CCSD(T) complete basis set extrapolated results for actinide compounds including high levels of correlation and relativistic effects, both scalar and spin-orbit. These results will be used as
benchmarks to test other methods as well as to explain recent experimental results on the spectroscopy and reactions of small molecules.
The team also plans to develop new computational capabilities on advanced high-performance computer architectures and use them to study actinide complexes in various oxidation states in solution, at interfaces, and at the nanoscale.
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