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Monday, December 16, 2019
3:00 PM - 4:00 PM
CNLS Conference Room (TA-3, Bldg 1690)

Colloquium

Theoretical Strategies and Challenges for Heavy Element Chemistry: From Ab Initio Composite Approaches to Density Functional Approaches

Angela K. Wilson
Department of Chemistry, Michigan State University

Achieving quantitative accuracy in the prediction of energetic properties can become challenging for the lanthanides and actinides due to increasing computational costs and, typically, increasing complexity of methodologies required. Developments by our group and applications that have provided insight about both energetic predictions for species of the lower part of the periodic table and the theoretical strategies used for the predictions (i.e., density functional approximations, and ab initio single and multi-reference strategies) will be highlighted. Specifically, we will discuss the correlation consistent Composite Approach (ccCA), which effectively has been utilized for many hundreds of main groups species, focusing upon recent efforts for heavy element chemistry, as well as our recent work using density functional approaches.

Host: Enrique Batista, Center for Nonlinear Studies