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A density matrix variational calculation for atomic Be

✍ Scribed by Claude Garrod; Mario A. Fusco

Publisher
John Wiley and Sons
Year
1976
Tongue
English
Weight
688 KB
Volume
10
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

The ground‐state energy of the beryllium atom is calculated using a variational procedure in which the elements of the two‐body reduced density matrix (particle–particle matrix) are the variational parameters. It is shown that, for this problem and with the limited number of spin‐orbitals used, the trace condition and the simultaneous nonnegativity conditions on the particle–particle, the particle–hole, and the hole–hole matrices form a complete solution to the N‐representability problem.

The energy obtained is – 14.61425 a.u., practically identical to the value given by a configuration interaction calculation which uses the same states. The effects of weakening the nonnegativity conditions on each of the matrices in turn were also explored.

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