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Quantum Simulation Quantum Chemistry

Dynamical Exchange Interaction From Time-Dependent Spin Density Functional Theory

arXiv
Authors: Maria Stamenova, Stefano Sanvito

Year

2013

Paper ID

8500

Status

Preprint

Abstract Read

~2 min

Abstract Words

113

Citations

N/A

Abstract

We report on {\it ab initio} time-dependent spin dynamics simulations for a two-center magnetic molecular complex based on time-dependent non-collinear spin density functional theory. In particular, we discuss how the dynamical behavior of the {\it ab initio} spin-density in the time-domain can be mapped onto a model Hamiltonian based on the classical Heisenberg spin-spin interaction Jvcr{S}1cdot vcr{S}2. By analyzing individual localized-spin trajectories, extracted from the spin-density evolution, we demonstrate a novel method for evaluating the effective Heisenberg exchange coupling constant, J, from first principles simulations. We find that J, extracted in such a new dynamical way, agrees quantitatively to that calculated by the standard density functional theory broken-symmetry scheme.

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  • We report on it ab initio time-dependent spin dynamics simulations for a two-center magnetic molecular complex based on time-dependent non-collinear spin density functional theory.

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References & Citation Signals

[1] DOI https://doi.org/arXiv:1306.4187 [2] arXiv https://arxiv.org/abs/1306.4187 [3] Publisher https://arxiv.org/abs/1306.4187

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