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arXiv · 0704.0244

Comparison of exact-exchange calculations for solids in current-spin-density- and spin-density-functional theory

S. Sharma·S. Pittalis·S. Kurth·S. Shallcross·J. K. Dewhurst·E. K. U. Gross
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Abstract

The relative merits of current-spin-density- and spin-density-functional theory are investigated for solids treated within the exact-exchange-only approximation. Spin-orbit splittings and orbital magnetic moments are determined at zero external magnetic field. We find that for magnetic (Fe, Co and Ni) and non-magnetic (Si and Ge) solids, the exact-exchange current-spin-density functional approach does not significantly improve the accuracy of the corresponding spin-density functional results.

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S. Sharma, S. Pittalis, S. Kurth, S. Shallcross, J. K. Dewhurst, E. K. U. Gross. 2007-06-04. Comparison of exact-exchange calculations for solids in current-spin-density- and spin-density-functional theory. https://doi.org/10.1103/physrevb.76.100401

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