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Approximate spin symmetries in single determinantal approximations of many electron systems

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, , Citation A K Theophilou et al 2008 J. Phys.: Conf. Ser. 104 012020 DOI 10.1088/1742-6596/104/1/012020

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1 Institute of Materials Science, DEMOCRITOS NCSR, TT15310, Athens, Greece

2 Department of Physics, State University, Dniepropetrovsk, 320625, Nauchniy 13, Ukraine

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1742-6596/104/1/012020

Abstract

In this paper, we examine the deviation of the minimizing states of the unrestricted Hartree-Fock approximation to those of the restricted one. We find that the deviation is small and so is the spin contamination. We also present numerical results for some molecules. We show that for the S=0 case, it is possible to have a class of solutions with high spn contamination.

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10.1088/1742-6596/104/1/012020