Jie Bao Successfully Defends Thesis
January 28, 2021 -- Jie Bao has successfully defended his thesis entitled "Developing a Model Chemistry for Multiconfiguration Pair-Density Functional Theory to Study Photochemistry and Molecular Interactions." Jie joined the chemistry graduate program in 2015 after his undergraduate work at Nankai University in Tianjin, China, where he researched rechargeable batteries. He will continue his work in the Truhlar group as a postdoctoral researcher.
Jie’s work in the CTC has focused on the quantum mechanical calculation of electronically excited states of molecules by the relatively new multiconfiguration pair-density functional theory (MC-PDFT).
Jie developed the extended multistate method for treating strongly interacting excited states – an extension that was necessary for applying the method to photochemistry because it allows consistent calculation of a set of interacting potential energy surfaces in the vicinity of a conical intersection. This work was presented at the recent Faraday Discussion on New Horizons in Density Functional Theory. Jie worked on improving the method, leading to the final robust version, which is called compressed-state multi-state pair-density functional theory (CMS-PDFT). Jie’s first project in his postdoctoral research is the development of analytic gradients for CMS-PDFT.
"Jie’s thesis is very strong, containing systematic work showing exemplary breadth and originality," his advisor, Prof. Don Truhlar, said. "He is clearly in the early stages of what promises to be a very successful career in quantum chemical research. It has been a pleasure having him in our group, and I look forward to continuing our work together in his new postdoctoral position."