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MA: Fachverband Magnetismus
MA 6: Skyrmions I
MA 6.8: Vortrag
Montag, 17. März 2025, 17:15–17:30, H16
Eigenmode following for direct entropy calculation — •Stephan von Malottki4, Moritz A. Goerzen1, Hendrik Schrautzer1,2, Pavel F. Bessarab2,3, and Stefan Heinze1 — 1Institute of Theoretical Physics and Astrophysics, University of Kiel, Leibnizstrasse 15, 24098 Kiel, Germany — 2cience Institute, University of Iceland, 107 Reykjavík, Iceland — 3Department of Physics and Electrical Engineering, Linnaeus University, SE-39231 Kalmar, Sweden — 4MODL, Insititute of Condensed Matter and Nanosciences, UC Louvain, Belgium
We present an eigenmode following method (EMF) to numerically calculate entropy contributions beyond harmonic approximation. In the framework of transition state theory, this increases the accuracy and applicability of transition rate calculations. In EMF, the potential energy landscape is explored along the investigated eigenvectors by iteratively updating a partial Hessian matrix along the way. Numerical integration of the Boltzmann factor over the obtained energy curve yields the contribution of the eigenmode to the partition function and entropy of the analysed state. The EMF method can be combined with other methods such as the harmonic approximation, making it a feasible method to improve the description of individual eigenmodes. The application of the method will be shown on the example of the Chimera skyrmion collapse mechanism and antiskyrmion rotation modes.
Keywords: entropy; transition state theory; numerical method; beyond harmonic; eigenmode