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Density Functional Extension to Excited-State Mean-Field Theory
journal contribution
posted on 2019-12-10, 20:38 authored by Luning Zhao, Eric NeuscammanWe 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 weak electron correlations.
The approach remains variational and entirely time independent, allowing
it to avoid some of the difficulties associated with linear response
and the adiabatic approximation. In particular, all of the electrons’
orbitals are relaxed state specifically, and there is no reliance
on Kohn–Sham orbital energy differences, both of which are
important features in the context of charge transfer. Preliminary
testing shows clear advantages for single-component charge transfer
states, but the method, at least in its current form, is less reliable
for states in which multiple particle–hole transitions contribute
significantly.