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CAMP Seminar: Partition Density Functional Theory

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Adam Wasserman, Purdue University
02 April 2018 from 3:30 PM to 4:30 PM
339 Davey Laboratory
Contact Name
Jorge Sofo
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Partition Density Functional Theory (P-DFT) is a formally exact method to calculate the electronic ground-state energy and density of molecules via self-consistent calculations on isolated fragments. I will explain how P-DFT works and why it can overcome some of the limitations of approximate Kohn-Sham-DFT (KS-DFT), such as the delocalization and static-correlation errors that plague KS-DFT calculations of bond-stretching reactions.