Computational Actinide Chemistry: Reliable Predictions and New Concepts

PI Name: 
David Dixon
PI Email: 
dadixon@bama.ua.edu
Institution: 
University of Alabama
Allocation Program: 
INCITE
Allocation Hours at ALCF: 
100 Million
Year: 
2014
Research Domain: 
Chemistry

The project will obtain some of the first highly accurate, extrapolated, complete basis set results for actinide compounds that can be used as benchmarks to test other methods, as well as to explain recent experimental results on the spectroscopy of small molecules. Calculations will be done at the coupled cluster and higher correlated levels including multi-reference configuration interaction and continue the development of new basis sets for the actinides. The project will carefully benchmark more approximate methods such as density functional theory, which will then be used to study much larger systems, including explicit solvation effects. It will develop new computational capabilities on advanced high-performance computing architectures and use them to study actinide complexes in various oxidation states in solution, at interfaces, and at the nanoscale.

The project will use high-performance computing to address critical issues in advanced nuclear technologies, including the processing of fuels and the behavior of actinide complexes in the environment. Modeling and simulation will be critical to the costeffective development of next-generation nuclear reactor technologies, as well as to DOE's cleanup efforts. A team has been assembled with broad experience in computational actinide chemistry and high-performance computers to address the complex problem of predicting the properties of actinide complexes.