ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560100311
