A Density Functional Extension to Excited State Mean-Field Theory.

@article{Zhao2019ADF,
  title={A Density Functional Extension to Excited State Mean-Field Theory.},
  author={Luning Zhao and Eric Neuscamman},
  journal={Journal of chemical theory and computation},
  year={2019}
}
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 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… 
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References

SHOWING 1-10 OF 63 REFERENCES
Communication: A mean field platform for excited state quantum chemistry.
TLDR
A mean field theory for excited states that is broadly analogous to ground state Hartree-Fock theory is presented and it is demonstrated that in water, formaldehyde, neon, and stretched lithium fluoride, the resulting accuracy far exceeds that of configuration interaction singles and rivals that of equation of motion coupled cluster.
Self-consistent-field calculations of core excited states.
TLDR
The accuracy of core excitation energies and core electron binding energies computed within a Delta self-consistent-field framework is assessed and it is illustrated by the calculation of the pre-edge features in x-ray absorption spectra of plastocyanin, which shows that accurate results can be achieved with DeltaSelf-cons consistent-field calculations when used in conjunction with uncontracted basis functions.
Excitation energies from time-dependent density-functional theory.
TLDR
The role of the exchange-correlation potential and the exchange -correlation kernel in the calculation of excitation energies from time-dependent density functional theory is studied and three adiabatic approximations were tested.
Self-consistent field calculations of excited states using the maximum overlap method (MOM).
TLDR
A simple algorithm, which is called the maximum overlap method (MOM), for finding excited-state solutions to self-consistent field (SCF) equations that maximizes the overlap between the occupied orbitals on successive SCF iterations to prevent variational collapse to the ground state.
Rydberg energies using excited state density functional theory.
TLDR
It is found that eDFT plays a complementary role to constrained DFT: the former works only if the excited state density is not the ground state of some potential while the latter applies only when the density is a ground state density.
Asymptotic correction of the exchange-correlation kernel of time-dependent density functional theory for long-range charge-transfer excitations.
Time-dependent density functional theory (TDDFT) calculations of charge-transfer excitation energies omegaCT are significantly in error when the adiabatic local density approximation (ALDA) is
A revised electronic Hessian for approximate time-dependent density functional theory.
TLDR
It is concluded that higher than second order response theory (involving ISIC terms) must be used in approximate TD-DFT, in order to describe charge-transfer excitations.
Excitation energies and Stokes shifts from a restricted open-shell Kohn-Sham approach.
TLDR
This work presents an implementation of ROKS for excited states which prescribes the physically correct solution from an overlap criterion and guarantees that this solution is stationary, allowing for straightforward evaluation of nuclear gradients.
Charge transfer in time-dependent density functional theory.
  • N. Maitra
  • Physics, Medicine
    Journal of physics. Condensed matter : an Institute of Physics journal
  • 2017
TLDR
Dynamical step and peak features in the exact functional evolving over time, that are missing in the functionals currently used in TDDFT, are described.
Double excitations within time-dependent density functional theory linear response.
TLDR
This work derives the exact frequency-dependent kernel when a double excitation mixes with a single excitation, well separated from the other excitations, in the limit that the electron--electron interaction is weak.
...
1
2
3
4
5
...