Spin Currents and Spin Dynamics in Time-Dependent Density-Functional Theory

K. Capelle, G. Vignale, and B. L. Györffy
Phys. Rev. Lett. 87, 206403 – Published 26 October 2001
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Abstract

We derive and analyze the equation of motion for the spin degrees of freedom within time-dependent spin-density-functional theory (TD-SDFT). The results are (i) a prescription for obtaining many-body corrections to the single-particle spin currents from the Kohn-Sham equation of TD-SDFT, (ii) the existence of an exchange-correlation (xc) torque within TD-SDFT, (iii) a prescription for calculating, from TD-SDFT, the torque exerted by spin currents on the spin magnetization, (iv) a novel exact constraint on approximate xc functionals, and (v) the discovery of serious deficiencies of popular approximations to TD-SDFT when applied to spin dynamics.

  • Received 21 May 2001

DOI:https://doi.org/10.1103/PhysRevLett.87.206403

©2001 American Physical Society

Authors & Affiliations

K. Capelle

  • Departamento de Química e Física Molecular, Instituto de Química de São Carlos, Universidade de São Paulo, Caixa Postal 780, São Carlos SP, 13560-970 Brazil

G. Vignale

  • Department of Physics and Astronomy, University of Missouri-Columbia, Columbia, Missouri 65211

B. L. Györffy

  • H. H. Wills Physics Laboratory, University of Bristol, Bristol, BS8 1TL, United Kingdom

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Issue

Vol. 87, Iss. 20 — 12 November 2001

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