Auburn University Professor J.V. Ortiz will speak at Western Tuesday, Aug. 8, at 2 p.m. in Parks Hall 244 on "Electron Propagator Theory, Dyson Orbitals and Correlation-Bound Anions."
Recently developed approximations in ab initio electron propagator theory are especially efficient and accurate in calculating electron affinities of molecules and electron detachment energies of anions. This approach involves an energy-dependent, non-local, one-electron operator whose eigenvalues equal electron binding energies that include orbital-relaxation and electron-correlation effects and whose eigen-functions are Dyson orbitals.
Numerical tests of the P3+, NR2 and BDT methods demonstrate their computational and conceptual advantages over other approaches. In addition to providing accurate predictions on various spectral probes of valence-bound anions, such as novel kinds of super-halides and inorganic rings, these methods also generate precise data on negatively charged species that would not be bound except for strong electron correlation. Examples include newly discovered double-Rydberg anions, related species with metal ions and diffuse and valence excited states of fullerides.
The talk is a MAD (Materials After Dark) Seminar, part of a series sponsored by the Advanced Materials Science & Engineering Center.