dc.contributor.author | Tancogne Dejean, Nicolas | |
dc.contributor.author | Eich, F. G. | |
dc.contributor.author | Rubio Secades, Angel | |
dc.date.accessioned | 2020-04-15T10:37:37Z | |
dc.date.available | 2020-04-15T10:37:37Z | |
dc.date.issued | 2020-02 | |
dc.identifier.citation | Journal of Chemical Theory and Computation 16(2) : 1007-1017 (2020) | es_ES |
dc.identifier.issn | 1549-9618 | |
dc.identifier.issn | 1549-9626 | |
dc.identifier.uri | http://hdl.handle.net/10810/42717 | |
dc.description.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. | es_ES |
dc.description.sponsorship | N.T.-D. and F.G.E. thank Martin Luders for stimulating discussions. A.R. acknowledges financial support from the European Research Council (ERC-2015-AdG-694097) and Grupos Consolidados (IT578-13). | es_ES |
dc.language.iso | eng | es_ES |
dc.publisher | American Chemical Society | es_ES |
dc.relation | info:eu-repo/grantAgreement/EC/H2020/694097 | es_ES |
dc.rights | info:eu-repo/semantics/openAccess | es_ES |
dc.rights.uri | http://creativecommons.org/licenses/by/3.0/es/ | * |
dc.subject | density-functional theory | es_ES |
dc.subject | magnetic excitations | es_ES |
dc.subject | spin | es_ES |
dc.subject | spectra | es_ES |
dc.title | Time-Dependent Magnons from First Principles | es_ES |
dc.type | info:eu-repo/semantics/article | es_ES |
dc.rights.holder | 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. | es_ES |
dc.rights.holder | Atribución 3.0 España | * |
dc.relation.publisherversion | https://pubs.acs.org/doi/10.1021/acs.jctc.9b01064?__cf_chl_jschl_tk__=db4577391a3332d5dbca073df6bd4ddba93302d3-1586944432-0-AdN1iMC3uYlJIQmImFuxcEA_ORiJG7_JB6xAxCPJ7xIah3RGunYE4UcSQbwQjpGMCSiampcgp9d1rfGj_I8V4_yf19OGz2oxSRnBv7ACz6QF8_qn_BLVsGoqyR1rVrXU9tV7CJwJE-vJseNgtTxlyy3dImXMdDuGS9E7BYi-YC9yfQ5UPHwiCOPwmLcYfWWyCukyyhXH2BDiSzzR_Ep8LDHZoddfCFg7xvy18BrnS-B81sda5C-pvzHcmvnfSx0UHy14MDe211mcJhtLEKsB1nuwrHCd977x5Dw1hFC1kb4jWF3aKRxs1almbFqP196Bfw | es_ES |
dc.identifier.doi | 10.1021/acs.jctc.9b01064 | |
dc.contributor.funder | European Commission | |
dc.departamentoes | Física de materiales | es_ES |
dc.departamentoeu | Materialen fisika | es_ES |