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Phys. Rev. A 60, R733–R736 (1999)

Perturbative approach to orbital magnetism in density-functional theory

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K. Capelle
Instituto de Física de São Carlos, Universidade de São Paulo, Caixa Postal 369, São Carlos, 13560-970 SP, Brazil
Institut für Theoretische Physik, Universität Würzburg, Am Hubland, D-97074 Würzburg, Germany

Received 9 March 1999; published in the issue dated August 1999

It is shown how to calculate the total energy, the single-particle energies, and the current density of an interacting current-carrying many-body system, from solutions of the Kohn-Sham equation of conventional density-functional theory. On the conceptual side, this procedure, which applies both in the presence and absence of external magnetic fields, sheds light on the role of orbital magnetism in density-functional theory and the interrelation of conventional and current-density functional theory. On the practical side it provides a computationally simple many-body approach to the interplay of orbital magnetism and electron-electron interactions in atoms, molecules, and solids.

© 1999 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevA.60.R733
DOI:
10.1103/PhysRevA.60.R733
PACS:
31.15.Ew, 31.15.Md, 71.15.Mb