Symmetry-adapted coupled-pair approach to the many-electron correlation problem. III. Approximate coupled-pair approaches for the Be atom

B. G. Adams; K. Jankowski; J. Paldus

doi:10.1103/PhysRevA.24.2330

Symmetry-adapted coupled-pair approach to the many-electron correlation problem. III. Approximate coupled-pair approaches for the Be atom

B. G. Adams, K. Jankowski, and J. Paldus

Phys. Rev. A 24, 2330 – Published 1 November 1981

Abstract

Various approximations to the orthogonally spin- and orbital-symmetry-adapted coupled-pair many-electron theory (CPMET) are suggested and discussed. These approximations include methods of the well-known coupled-electron-pair-approximation (CEPA) type and methods consisting of truncating the number of pair clusters considered in the nonlinear part of the CPMET. To enable assessment of the reliability of our approximate approaches in the presence of quasidegeneracy effects, calculations of the correlation energy are performed for the Be-atom ground state.

Received 26 November 1980

DOI:https://doi.org/10.1103/PhysRevA.24.2330

Authors & Affiliations

B. G. Adams^*, K. Jankowski^†, and J. Paldus^‡

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

^*Present address: Department of Chemistry, University of New Brunswick, Bag Service No. 45222, Fredericton, N. B., E3B 6E2, Canada.
^†Permanent address: Institute of Physics, Nicholas Copernicus University, 87-100 Torun, Poland.
^‡Also at Department of Chemistry and Guelph-Waterloo Center for Graduate Work in Chemistry, Waterloo Campus, University of Waterloo, Waterloo, Ontario, N2L 3G1, Canada.

Symmetry-adapted coupled-pair approach to the many-electron correlation problem. I. $LS$ -adapted theory for closed-shell atoms

B. G. Adams and J. Paldus

Phys. Rev. A 24, 2302 (1981)

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Vol. 24, Iss. 5 — November 1981

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Physical Review A

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Symmetry-adapted coupled-pair approach to the many-electron correlation problem. III. Approximate coupled-pair approaches for the Be atom

B. G. Adams, K. Jankowski, and J. Paldus

Phys. Rev. A 24, 2330 – Published 1 November 1981

Abstract

Authors & Affiliations

See Also

Symmetry-adapted coupled-pair approach to the many-electron correlation problem. I. $LS$ -adapted theory for closed-shell atoms

B. G. Adams and J. Paldus

Phys. Rev. A 24, 2302 (1981)

References (Subscription Required)

Issue

Access Options

Physical Review A

covering atomic, molecular, and optical physics and quantum information

Symmetry-adapted coupled-pair approach to the many-electron correlation problem. III. Approximate coupled-pair approaches for the Be atom

B. G. Adams, K. Jankowski, and J. Paldus

Phys. Rev. A 24, 2330 – Published 1 November 1981

Abstract

Authors & Affiliations

See Also

Symmetry-adapted coupled-pair approach to the many-electron correlation problem. I. LS-adapted theory for closed-shell atoms

B. G. Adams and J. Paldus

Phys. Rev. A 24, 2302 (1981)

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Symmetry-adapted coupled-pair approach to the many-electron correlation problem. I. $LS$ -adapted theory for closed-shell atoms