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physics.chem-ph2020
Excited State Mean-Field Theory without Automatic Differentiation
Luning Zhao, Eric Neuscamman
We present a formulation of excited state mean-field theory in which the derivatives with respect to the wave function parameters needed for wave function optimization (not to be c…
physics.chem-ph2019
A Density Functional Extension to Excited State Mean-Field Theory
Luning Zhao, Eric Neuscamman
We investigate an extension of excited state mean-field theory in which the energy expression is augmented with density functional components in an effort to include the effects of…