Aspects+of+Electronic+Structure+Theory

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.