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Phys. Rev. A 80, 032117 (2009) [8 pages]

Finite-element gauge function optimization for accurate current density calculations

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Atsushi Kubo
Department of Chemistry, Graduate School of Science, Kyoto University, Sakyo-ku, Kyoto 606-8502, Japan

Received 14 May 2009; published 25 September 2009

The optimum gauge function is determined for an H2+ ion in an ultra strong magnetic field by using the Kennedy-Kobe theory [ P. K. Kennedy and D. H. Kobe Phys. Rev. A 30 51 (1984)] combined with the finite element method. The divergence-free current density obtained by this method vanishes at the positions of protons. From this observation, we put the question as to whether there exists the nuclear cusp condition of current density or not, which is analogous to Kato’s cusp condition of electron density. We will show a few cases where the current density vanishes exactly at the maximum of electron density.

© 2009 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevA.80.032117
DOI:
10.1103/PhysRevA.80.032117
PACS:
03.65.Ca, 31.15.ac, 32.60.+i