This talk will cover recent progress in Kohn-Sham and generalized Kohn-Sham density functional theory (KS-DFT and GKS-DFT), including time-dependent DFT and including both molecules and solids, and it will also cover recent progress in multi-configuration pair-density functional theory (MC-PDFT). This will include new functionals, new methods for treating excited states and calculating semiconductor band gaps, and new ways to treat systems containing transition metals. The work on MC-PDFT is a collaboration involving my group and Laura Gagliardi’s group and the work on KS-DFT involves both my group and that of Xiao He. There are too many contributors to list them all as coauthors of this abstract, but they will be credited in the lecture. Various aspects of this work are supported in part by the NSF, the AFOSR, and the DOE.

Recent progress in density functional theories

254th National Meeting (2017)

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