Open shells in reduced-density-matrix-functional theory
Strongly Correlated Electrons
2007-05-23 v3
Abstract
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
Cite
@article{arxiv.cond-mat/0504435,
title = {Open shells in reduced-density-matrix-functional theory},
author = {N. N. Lathiotakis and N. Helbig and E. K. U. Gross},
journal= {arXiv preprint arXiv:cond-mat/0504435},
year = {2007}
}
Comments
4 pages, 2 figures, corrected typos