A fast ab initio approach to the simulation of spin dynamics |
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| Affiliation: | 1. Max-Planck-Institut für Metallforschung, Institut fur Physik, Heisenbergstrasse 3, D-70569 Stuttgart, Germany;2. Innovent e.V., Prüssingstr. 27B, D-07745 Jena, Germany;1. Center for Magnetic Resonance Research and Department of Radiology, University of Minnesota, Minneapolis, MN 55455, USA;2. Department of Health Sciences Research, Mayo Clinic, Rochester, MN 55902, USA;3. Department of Radiology, Mayo Clinic College of Medicine, Rochester, MN 55902, USA;4. Departments of Neurology, Neuroscience, and Biochemistry/Molecular Biology, Mayo Clinic College of Medicine, Rochester, MN 55902, USA;5. Rinat, Pfizer Inc., South San Francisco, CA 94080, USA;1. Don State Technical University, Rostov on Don, 344000, Russia;2. Institute of Engineering Physics, Hanoi University of Science and Technology, Hanoi, 10000, Viet Nam;3. Institute of Research and Development, Duy Tan University, Da Nang, Viet Nam;1. Graduate School of Science and Technology, Shizuoka University, Hamamatsu 432-8561, Japan;2. Niihama National College of Technology, Niihama, Ehime 792-8580, Japan;3. Graduate School of Engineering, Shizuoka University, Hamamatsu 432-8561, Japan;1. Tokyo University of Science, Katsushika, Tokyo, Japan;2. Japan Atomic Energy Agency, Tokai, Ibaraki, Japan;3. ERATO, Japan Science and Technology Agency, Sendai 980-8577, Japan |
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| Abstract: | A spin dynamics simulation approach is proposed which is very much faster than a conventional ab initio spin dynamics code but which—nevertheless—exhibits ab initio or near-ab initio accuracy. In this approach the anewed ab initio calculation of the effective fields acting on the various spins in each time step of the spin dynamics algorithm which is required in the conventional ab initio codes and which makes them very costly is avoided. Instead, before starting the simulation, an analytical parametrization of the adiabatic energy hypersurface E for arbitrary spin orientations is obtained via the recently developed spin cluster expansion, and then the effective fields can be determined by simple derivatives. The new approach makes it possible to investigate the spin dynamics of technologically interesting spin nanostructures with strong atomic scale spin inhomogeneities like spin vortices. |
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