Density functional calculations of the ground-state energies of atoms and infinite linear molecules in very strong magnetic fields

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Abstract
The ground-state energies of atoms and infinite linear molecules in very high magnetic fields have been calculated by density functional theory. The cancellation of orbital self-interaction and the determination of an empirical correlation energy are described. The ground-state energies obtained are very much lower than those found in previous work. Except for atomic numbers Z≲6, there is no molecular energy minimum for any internuclear separation in the magnetic fields considered. The ground-state energy increases monotonically with decreasing internuclear separation. We consider the implications for the cohesive energy of condensed matter at a pulsar polar cap. Evidence for the reliability of the numerical procedures used is summarized briefly.

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