Magnetization Dynamics from Time-Dependent Noncollinear Spin Density Functional Theory Calculations
| dc.citation.firstpage | 3661 | en_US |
| dc.citation.issueNumber | 8 | en_US |
| dc.citation.journalTitle | Journal of Chemical Theory and Computation | en_US |
| dc.citation.lastpage | 3668 | en_US |
| dc.citation.volumeNumber | 11 | en_US |
| dc.contributor.author | Peralta, Juan E. | en_US |
| dc.contributor.author | Hod, Oded | en_US |
| dc.contributor.author | Scuseria, Gustavo E. | en_US |
| dc.date.accessioned | 2015-10-30T15:40:41Z | en_US |
| dc.date.available | 2015-10-30T15:40:41Z | en_US |
| dc.date.issued | 2015 | en_US |
| dc.description.abstract | A computational scheme, based on a time-dependent extension of noncollinear spin density functional theory, for the simultaneous simulation of charge and magnetization dynamics in molecular systems is presented. We employ a second-order Magnus propagator combined with an efficient predictor-corrector scheme that allows us to treat large molecular systems over long simulation periods. The method is benchmarked against the low-frequency dynamics of the H–He–H molecule where the magnetization dynamics can be modeled by the simple classical magnetization precession of a Heisenberg–Dirac-van Vleck Hamiltonian. Furthermore, the magnetic exchange couplings of the bimetallic complex [Cu(bpy)(H2O)(NO3)2(μ-C2O4)] (BISDOW) are extracted from its low-frequency spin precession dynamics showing good agreement with the coupling obtained from ground state energy differences. Our approach opens the possibility to perform real-time simulation of spin-related phenomena using time-dependent density functional theory in realistic molecular systems. | en_US |
| dc.identifier.citation | Peralta, Juan E., Hod, Oded and Scuseria, Gustavo E.. "Magnetization Dynamics from Time-Dependent Noncollinear Spin Density Functional Theory Calculations." <i>Journal of Chemical Theory and Computation,</i> 11, no. 8 (2015) American Chemical Society: 3661-3668. http://dx.doi.org/10.1021/acs.jctc.5b00494. | en_US |
| dc.identifier.doi | http://dx.doi.org/10.1021/acs.jctc.5b00494 | en_US |
| dc.identifier.uri | https://hdl.handle.net/1911/82004 | en_US |
| dc.language.iso | eng | en_US |
| dc.publisher | American Chemical Society | en_US |
| dc.rights | This is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes. | en_US |
| dc.rights.uri | http://pubs.acs.org/page/policy/authorchoice_termsofuse.html | en_US |
| dc.title | Magnetization Dynamics from Time-Dependent Noncollinear Spin Density Functional Theory Calculations | en_US |
| dc.type | Journal article | en_US |
| dc.type.dcmi | Text | en_US |
| dc.type.publication | publisher version | en_US |
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