Densities, operators, and basis sets

John E. Harriman
Phys. Rev. A 34, 29 – Published 1 July 1986
PDFExport Citation

Abstract

Relationships between density matrices and densities or between operators and local potentials are considered for model problems defined by the introduction of basis sets. Some properties depend only on the space spanned by the basis while others depend on a particular choice of basis functions. Linear-dependency conditions play a critical role. In a model problem defined by a basis with all products linearly independent, the effect of any operator can be reproduced by a local potential, but any complete basis must have linearly dependent products. A one-electron density matrix or single-determinant wave function can be determined from the density (or experimental measurements sensitive only to the density) in the model problem defined by a basis with linearly independent products, but not otherwise. A simple example illustrates some of the general results.

  • Received 17 January 1986

DOI:https://doi.org/10.1103/PhysRevA.34.29

©1986 American Physical Society

Authors & Affiliations

John E. Harriman

  • Department of Chemistry, University of WisconsinMadison, 1101 University Avenue, Madison, Wisconsin 53706

References (Subscription Required)

Click to Expand
Issue

Vol. 34, Iss. 1 — July 1986

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review A

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×