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Partitioning schemes for the 2-matrix and the pair density

✍ Scribed by Robert C. Morrison; Darwin W. Smith; Everett G. Larson

Book ID
104578334
Publisher
John Wiley and Sons
Year
1973
Tongue
English
Weight
653 KB
Volume
7
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

Several schemes are discussed for partitioning the second‐order reduced density matrix Γ into two parts, Γ^0^ and Γ′.

The Γ^0^s are based on the independent particle model and the Γ′s are corrections due to electron correlation. The difficulties of choosing a Γ^0^ that will serve as a suitable reference point for studying electron correlation are discussed.

In order to compare alternative partitioning schemes, an atomic wave function for the ^1^S ground state of the Be atom in the configuration‐interaction approximation was selected. A fifty‐two configuration wave function was computed and contour graphs were made of the total pair density Γ(1 2) and of the “correlation pair density” Γ′(1 2) for several choices of the reference Γ^0^.

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