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Journal Article

Time-Dependent Magnons from First Principles

MPS-Authors
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Tancogne-Dejean,  N.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

/persons/resource/persons193068

Eich,  F. G.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

/persons/resource/persons22028

Rubio,  A.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science;
Center for Computational Quantum Physics (CCQ), The FlatironInstitute, New York;
Nano-BioSpectroscopy Group, Departamento de Fisica de Materiales, Universidad del País Vasco;

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acs.jctc.9b01064.pdf
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Citation

Tancogne-Dejean, N., Eich, F. G., & Rubio, A. (2020). Time-Dependent Magnons from First Principles. Journal of Chemical Theory and Computation, 16(2), 1007-1017. doi:10.1021/acs.jctc.9b01064.


Cite as: http://hdl.handle.net/21.11116/0000-0005-A788-5
Abstract
We propose an efficient and non-perturbative scheme to compute magnetic excitations for extended systems employing the framework of time-dependent density functional theory. Within our approach, we drive the system out of equilibrium using an ultrashort magnetic kick perpendicular to the ground-state magnetization of the material. The dynamical properties of the system are obtained by propagating the time-dependent Kohn–Sham equations in real time, and the analysis of the time-dependent magnetization reveals the transverse magnetic excitation spectrum of the magnet. We illustrate the performance of the method by computing the magnetization dynamics, obtained from a real-time propagation, for iron, cobalt, and nickel and compare them to known results obtained using the linear-response formulation of time-dependent density functional theory. Moreover, we point out that our time-dependent approach is not limited to the linear-response regime, and we present the first results for nonlinear magnetic excitations from first principles in iron.