Atomic Spectral-Product Representations of Molecular Electronic Structure: Metric Matrices and the Spectral Compositions of Molecular Eigenfunctions (Preprint)

摘要

Recent progress is reported in development of ab initio computational methods for the electronic structures of molecules employing atomic spectral-product representations. In this approach, the physically significant many-electron eigenstates of constituent atoms provide a computational basis for descriptions of the electronic structure of matter as an alternative to more commonly employed atomic- or molecular-orbital- based representations. Particular attention is focused in the present report on properties of the metric matrix and on the spectral compositions of molecular eigenstates described in spectral-product representations. Concluding remarks describe briefly additional studies in progress and the prognosis for performing spectral-product calculations more generally and efficiently.