A nonlocal current density functional for magnetic responses

Journal Article · Wed Apr 01 00:00:00 EST 1998 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.476319· OSTI ID:625384

Salsbury, Jr, F R ^[1]; Harris, R A ^[2]

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1. Department of Chemistry, University of California, Berkeley, California 94720-1460 (United States)
2. Department of Chemistry, University of California, Berkeley, California94720-1460 (United States)

A nonlocal current density which is a gauge invariant functional of the electron density in the absence of the magnetic field is constructed. Unlike local functionals, which reduce to the Thomas{endash}Fermi current density in the limit of zero gradients, the new functional treats diamagnetism exactly. Additionally, unlike earlier local functionals, the new functional has the capacity to support net paramagnetism. The full magnetic susceptibility and chemical shielding tensor density functionals are also derived. {copyright} {ital 1998 American Institute of Physics.}

• OSTI ID: 625384
• Journal Information: Journal of Chemical Physics, Vol. 108, Issue 15; Other Information: PBD: Apr 1998
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
MAGNETIC SUSCEPTIBILITY
CURRENT DENSITY
FUNCTIONALS
PARAMAGNETISM
DIAMAGNETISM
THOMAS-FERMI MODEL