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

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

Sep 1985

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1985mnras.216..503j&link_type=abstract

Monthly Notices of the Royal Astronomical Society (ISSN 0035-8711), vol. 216, Sept. 15, 1985, p. 503-510.

Astronomy and Astrophysics

Astrophysics

31

Astrophysics, Atomic Energy Levels, Ground State, Magnetic Fields, Field Strength, Functionals, Molecular Orbitals, Polar Caps, Pulsars

Scientific paper

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 approximately equal to or less than 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. The implications for the cohesive energy of condensed matter at a pulsar polar cap are considered. Evidence for the reliability of the numerical procedures used is summarized briefly.

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