Corpus ID: 219259746

A Self-Consistent Field Formulation of Excited State Mean-Field Theory

@article{Hardikar2020ASF,
  title={A Self-Consistent Field Formulation of Excited State Mean-Field Theory},
  author={Tarini Hardikar and Eric Neuscamman},
  journal={arXiv: Chemical Physics},
  year={2020}
}
  • Tarini Hardikar, Eric Neuscamman
  • Published 2020
  • Physics, Chemistry
  • arXiv: Chemical Physics
  • We show that, as in Hartree Fock theory, the orbitals for excited state mean field theory can be optimized via a self-consistent one-electron equation in which electron-electron repulsion is accounted for through mean-field operators. In addition to showing that this excited state ansatz is sufficiently close to a mean-field product state to admit a one-electron formulation, this approach brings the orbital optimization speed to within a factor of two of ground state mean-field theory. The… CONTINUE READING

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