Ab initio electron propagator methods: Applications to nucleic acids fragments and metallophthalocyanines

摘要

Electron propagator methods provide accurate and efficient determinations of electron binding energies and retain many interpretive advantages through their generation of associated Dyson orbitals. Methods that are based on the diagonal self-energy approximation have been applied to nucleic acid fragments such as nucleotides and dinucleotides. These calculations can be made more feasible for larger systems through the introduction of quasiparticle virtual orbitals. Nondiagonal, renormalized self-energies are needed for systems where correlation final states with low-pole strengths are present. Applications to zinc phthalocyanine illustrate such capabilities.