CAREER: Scaling Theory for Electronic Structure

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Professor Sabre Kais of Purdue University is supported by a CAREER grant from the Theoretical and Computational Chemistry program to develop and apply renormalization group, finite-size scaling, and the pivot method for calculating electronic structure of atoms and molecules. The long term goal is accurate predictions of atomic and molecular properties at low computational cost. Novel educational ideas include updating the content of undergraduate and graduate curricula, incorporating interactive group projects into courses, and introducing conceptual tests during lectures. Performing highly accurate calculations of molecular properties obviates the need for many mundane or even hazardous chemical experiments. It also allows for the exploration of regions of potential energy surfaces and transient species not routinely accessible by experiment. The use of both qualitative and quantitative research techniques in chemical education provides information on student performance, motivation, and understanding.