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  Time-Dependent Magnons from First Principles

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.

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acs.jctc.9b01064.pdf (Publisher version), 2MB
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This is an open access article published under a Creative Commons Attribution (CC-BY) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.
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© Amercian Chemical Society

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https://dx.doi.org/10.1021/acs.jctc.9b01064 (Publisher version)
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 Creators:
Tancogne-Dejean, N.1, Author              
Eich, F. G.1, Author              
Rubio, A.1, 2, 3, 4, Author              
Affiliations:
1Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
2Center for Free-Electron Laser Science, ou_persistent22              
3Center for Computational Quantum Physics (CCQ), The FlatironInstitute, New York, ou_persistent22              
4Nano-BioSpectroscopy Group, Departamento de Fisica de Materiales, Universidad del País Vasco, ou_persistent22              

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 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.

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Language(s): eng - English
 Dates: 2019-10-252020-01-102020-02-11
 Publication Status: Published in print
 Pages: 11
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jctc.9b01064
 Degree: -

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Project name : N.T.-D. and F.G.E. thank Martin Lüders for stimulating discussions. A.R. acknowledges financial support from the European Research Council (ERC-2015-AdG-694097) and Grupos Consolidados (IT578-13).
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Title: Journal of Chemical Theory and Computation
  Other : J. Chem. Theory Comput.
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: 11 Volume / Issue: 16 (2) Sequence Number: - Start / End Page: 1007 - 1017 Identifier: ISSN: 1549-9618
CoNE: https://pure.mpg.de/cone/journals/resource/111088195283832