Stability Conditions for Maximum-Overlap (Brueckner) Independent-Particle Wave Functions

J. Paldus, J. Čížek, and B. A. Keating
Phys. Rev. A 8, 640 – Published 1 August 1973
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Abstract

The stability conditions which ensure that the Brueckner (maximum-overlap) solution maximizes locally the overlap with the exact wave function are derived. These stability conditions are then specified for the closed-shell electronic systems with a spin-independent Hamiltonian yielding the singlet and nonsinglet ("triplet") stability conditions in complete analogy with the Hartree-Fock stability problem. The stability conditions are then applied to the π-electronic model of benzene. Critical coupling constants are determined for both singlet and nonsinglet instabilities and an example of space-symmetry-broken Brueckner solution is given. The main characteristics of the pure singlet, broken-symmetry Hartree-Fock, and Brueckner solutions are briefly outlined.

  • Received 13 February 1973

DOI:https://doi.org/10.1103/PhysRevA.8.640

©1973 American Physical Society

Authors & Affiliations

J. Paldus, J. Čížek, and B. A. Keating

  • Quantum Theory Group, Department of Applied Mathematics, University of Waterloo, Waterloo, Ontario, Canada, N2L 3G1

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Vol. 8, Iss. 2 — August 1973

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