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Publication

Title:Dynamical exchange interaction from time-dependent spin density functional theory
Authors:Maria Stamenova and Stefano Sanvito, 2013
Abstract: We report on ab initio time-dependent spin-dynamics simulations for a two-center magnetic molecular complex within the framework of the time-dependent noncollinear spin-density functional theory. In particular, we discuss how the dynamical behavior of the ab initio spin-density in the time domain can be mapped onto a model Hamiltonian based on the classical Heisenberg spin-spin interaction JS1┬ĚS2. By analyzing individual localized-spin trajectories, extracted from the spin-density evolution, we demonstrate a practical method for evaluating the effective Heisenberg exchange coupling constant J from first-principles simulations. We find that J, extracted in such a dynamical way, agrees quantitatively with that calculated by the standard density functional theory broken-symmetry scheme.
ICHEC Project:Ab initio simulations of spin-dynamics
Publication:Physical Review B 88, 104423 (2013)
URL: http://link.aps.org/doi/10.1103/PhysRevB.88.104423
Status: Published

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