An ab initio correlation density functional theory (DFT) calculation employing optimized effective potential many-body perturbation theory (OEP-MBPT) was performed. Self-consistent OEP-MBPT calculations were performed to achieve self-consistency between the exchange-correlation potential and orbitals. The correlation energies, total energies and the highest occupied orbital energies calculated by the OEP-MBPT were found to be accurate.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry