Assessment of Simultaneous Global Optimization of Geometry and Total Spin of Small Iron Clusters.
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DOI: 10.1021/acs.jctc.1c01157
Abstract: In this work, simultaneous global optimization of geometry and total spin of small iron clusters Fen (3 ≤ n ≤ 40) is assessed using Simulated Annealing (SA) simulations with forces calculated at the DFT-based Tight-Binding… read more here.
Keywords: total spin; simultaneous global; iron clusters; geometry ... See more keywords