Aspects of Electronic Structure Theory: Statics and Dynamics

Peter W. Langhoff
University of California, San Diego

An alternative perspective on Pauli's exclusion principle is described, leading
to a "Folk Theorem" which can greatly simplify accurate ab initio calculations of
the atomic & electronic structures of molecules and materials, and of their interactions
with electromagnetic radiation. Although the theoretical development is largely
"pedestrian" in nature, some pedagogically helpful background information is first
provided, including: a brief historical perspective on AMO/Quantum-Chemistry
calculations; the spectrum of the many-electron Coulomb Hamiltonian & of its
matrix realizations; and standard methods for enforcing electron antisymmetry
in commonly employed representations. The status of a computer code suite
devised for implementing the approach is indicated and a few illustrative
calculations provided.