Research Opportunities for Students, Postdoctoral Fellows
Molecular orbital theory is a powerful conceptual tool for
understanding structure and bonding, but it neglects electron correlation.
Electron propagator theory provides a framework for the systematic inclusion
of electron correlation in a one-electron picture of molecular electronic
structure. Propagator calculations produce Dyson orbitals and correlated
electron binding energies without determining wavefunctions and energies
of individual, many-electron states. Correlated electron binding energies
are generalizations and improvements over molecular orbital energies, whereas
Dyson orbitals (also known as Feynman-Dyson amplitudes) are the correlated
generalizations of molecular orbitals. Several approximate propagators
are accurate and efficient tools for the computation of vertical and adiabatic
electron binding energies. The association of Dyson orbitals to electron
binding energies facilitates interpretation of electronic structure in
terms of one-electron concepts. Using electron propagator theory, it is
possible to perform accurate, predictive calculations which also yield
a qualitative picture of electronic structure.
The concepts and techniques of chemistry
change from one generation to the next. Computers and quantum theory
now provide information on molecular structure and properties that
is often unobtainable by experimental means. The scope of
applications is constantly expanding; for example, predictive studies
of biologically significant molecules are now
feasible with accurate, ab initio methods. For this reason,
chemists with theoretical and computational skills are now found in
a variety of industrial, government, and academic settings.
Graduate students, postdoctoral fellows and visitors
learn the methods of quantum chemistry and acquire many computational skills.
Close collaboration with senior members of the group and ample facilities
enable new students to gain experience rapidly.
Creativity is developed by encouraging independently formulated projects.
A given individual's research may emphasize method development or
Applications to chemistry
- fragments of DNA and RNA
- double Rydberg anions
- organometallic complexes
- multiply charged anions
- solvated anion clusters
- metal, semiconductor and metal oxide clusters
- photoionization intensities
Derivation and programming of new theory
- electron propagator theory of ionization energies
and electron affinities
- propagator theory of electron pair binding energies
- polarization propagator theory of excitation energies
and response properties