Computational Methodologies and Strategies for the Heavy Elements

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Angela Wilson, of the University of North Texas, is supported by an award from the Chemical Theory, Models and Computational Methods program in the Chemistry Division and the Computational and Data-Enabled Science and Engineering Program (CDS&E) to develop a group of accurate, efficient, and easily usable quantum mechanical computational approaches to study the heavy elements, those elements at the bottom of the periodic table. The Division of Advanced Cyber Infrastructure contributes funding for this award. The need for environmental sustainability offers both opportunities and challenges for computational chemistry research. Examples of problems that need to be addressed are the design of environmentally benign materials and processes, the development of alternative or renewable energy sources, the design of new, more efficient catalysts and the replacement of often expensive critical resources that are in short-supply. To address these major scientific challenges, information regarding the relative energies of molecular species is often critical for the rational analysis and design of molecular species and materials. However, one of the long-standing challenges in computational chemistry is in achieving chemically accurate energetics, due to the extensive computational requirements (computer time, memory, and disk space) of the methods required, severely limiting the size of molecules that can be studied routinely with high accuracy. The challenges become even more substantial for heavy elements, where the evolution of practical, high accuracy approaches has been much less developed. The computational tools that the Wilson group develops are designed lead to new, more accessible, and improved chemical predictions. The software and data base implemented in this project will be widely available to the research community.In this project, Wilson and her research group have the following goals: (1) Developing ab initio composite schemes tailored for 4f species, whose chemistry has received increasing scrutiny due to sustainability concerns. The composite schemes are being implemented within freely available computational chemistry software packages to enable dissemination to the broader scientific community. (2) Developing and utilizing databases for gauging theoretical methodologies for the transition metals. These datasets and databases will be made available publicly. (3) Applying these computational tools to chemical species and processes of relevance to environmental sustainability, including alternative strategies for rare earth elements.