Abstract
The method of reduced density matrices for obtaining the ground-state energy of an atomic system is developed, making full use of the symmetry relations for orbital and spin angular momentum. These, together with an extensive set of Hamiltonian-dependent identities, serve to decrease the number of parameters which must be varied in the density-matrix variational principle. With only a small number of parameters required, inequalities such as the Pauli restriction can then be enforced. Numerical calculations for C++ show the relative ineffectiveness of certain low-lying geminals (in the Γ(2) expansion) in reaching the Pauli restriction limit, and thus point the way to significant improvement.
Original language | English (US) |
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Pages (from-to) | 310-315 |
Number of pages | 6 |
Journal | Physical Review A |
Volume | 2 |
Issue number | 2 |
DOIs | |
State | Published - 1970 |
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics