Open shells in reduced-density-matrix-functional theory

Details Open shells in reduced-density-matrix-functional theory Open shells in reduced-density-matrix-functional theory

2005-04-18

arxiv.org/abs/cond-mat/0504435v3

Physical Review A 72, 030501(R) (2005)

Physics

Condensed Matter

Strongly Correlated Electrons

4 pages, 2 figures, corrected typos

Scientific paper

10.1103/PhysRevA.72.030501

Reduced-density-matrix-functional theory is applied to open-shell systems. We introduce a spin-restricted formulation by appropriately expressing approximate correlation-energy functionals in terms of spin-dependent occupation numbers and spin-independent natural orbitals. We demonstrate that the additional constraint of total-spin conservation is indispensable for the proper treatment of open-shell systems. The formalism is applied to the first-row open-shell atoms. The obtained ground-state energies are in very good agreement with the exact values as well as other state of the art quantum chemistry calculations

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