: A dimer with two Kohn-Sham triplet ground states
- 15 March 1989
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 39 (8) , 4916-4920
- https://doi.org/10.1103/physrevb.39.4916
Abstract
We calculate the dissociation energy, equilibrium bond length, and vibrational frequency of using local-spin-density theory and the fully relativistic norm-conserving pseudopotential. Over a range of bond lengths which includes the equilibrium length, we find a nonmagnetic and an antiferromagnetic singlet, as well as two triplet Kohn-Sham, ground states. The dissociation energy for the absolute ground state (a triplet) is 1.61 eV, which is in only fair agreement with the experimental value of 1.09 eV.
Keywords
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