Rayleigh-Ritz variational principle for ensembles of fractionally occupied states

E. K. U. Gross, L. N. Oliveira, and W. Kohn
Phys. Rev. A 37, 2805 – Published 1 April 1988
PDFExport Citation

Abstract

The Rayleigh-Ritz minimization principle is generalized to ensembles of unequally weighted states. Given the M lowest eigenvalues E1E2≤...≤EM of a Hamiltonian H, and given M real numbers w1w2≥...≥wM>0, an upper bound for the weighted sum w1E1 +w2E2+...+wMEM is established. Particular cases are the ground-state Rayleigh-Ritz principle (M=1) and the variational principle for equiensembles (w1=w2=...=wM). Applications of the generalized principle are discussed.

  • Received 21 October 1987

DOI:https://doi.org/10.1103/PhysRevA.37.2805

©1988 American Physical Society

Authors & Affiliations

E. K. U. Gross, L. N. Oliveira, and W. Kohn

  • Department of Physics, University of California, Santa Barbara, California 93106

References (Subscription Required)

Click to Expand
Issue

Vol. 37, Iss. 8 — April 1988

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
×