Peralta, Juan E.Hod, OdedScuseria, Gustavo E.2015-10-302015-10-302015Peralta, 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.https://hdl.handle.net/1911/82004A 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.engThis 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.Journal articlehttp://dx.doi.org/10.1021/acs.jctc.5b00494