Single-Determinant Theory of Electronic Excited States and Many-Electron Integrals for Explicitly Correlated Methods

@inproceedings{Barca2017SingleDeterminantTO,
  title={Single-Determinant Theory of Electronic Excited States and Many-Electron Integrals for Explicitly Correlated Methods},
  author={Giuseppe M J Barca},
  year={2017}
}
  • Giuseppe M J Barca
  • Published 2017
  • Mathematics
  • The aim of this thesis is twofold. Its first part, Part A, is concerned with the development and assessment of a singledeterminant theory for electronic excited states. The theory is based on two simple algorithms for finding excited-state solutions to self-consistent field (SCF) equations, the Maximum Overlap Method (MOM) and the Initial Maximum Overlap Method (IMOM). The extent to which these higher SCF solutions are useful approximations to excited states is examined in diverse case studies… CONTINUE READING